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MICROSOURCE-ZINC03983976

 MMsINC code: MMs02189635
Type: Neutral
Formula: C26H34O8
SMILES:   OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)
CCC(O)=O
InChI:   InChI=1/C26H34O8/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31)/t14-,16+,17+,19-,23+,24-,25+,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.55 g/mol  logS: -4.24251  SlogP: 2.2193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919232  Sterimol/B1: 2.41651  Sterimol/B2: 3.93685  Sterimol/B3: 6.1109
  Sterimol/B4: 6.24984  Sterimol/L: 21.4693 
 
 Surface and Volume Properties
  Accessible surface: 707.583  Positive charged surface: 459.168  Negative charged surface: 248.415  Volume: 437.75
  Hydrophobic surface: 409.582  Hydrophilic surface: 298.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02189636
MICROSOURCE-ZINC03983976