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NCID-ZINC05368614

 MMsINC code: MMs02454941
Type: Neutral
Formula: C20H28O5
SMILES:   o1c2c(cc1)C(C1C(C2)C2(C(C(O)C1O)C(CCC2)(C)C)C)C(O)=O
InChI:   InChI=1/C20H28O5/c1-19(2)6-4-7-20(3)11-9-12-10(5-8-25-12)13(18(23)24)14(11)15(21)16(22)17(19)20/h5,8,11,13-17,21-22H,4,6-7,9H2,1-3H3,(H,23,24)/t11-,13-,14+,15+,16+,17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.439 g/mol  logS: -4.71676  SlogP: 2.80427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179602  Sterimol/B1: 3.04495  Sterimol/B2: 3.6466  Sterimol/B3: 4.78915
  Sterimol/B4: 6.02202  Sterimol/L: 13.9461 
 
 Surface and Volume Properties
  Accessible surface: 522.139  Positive charged surface: 341.505  Negative charged surface: 180.635  Volume: 331.875
  Hydrophobic surface: 332.471  Hydrophilic surface: 189.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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


MMs02454942
NCID-ZINC05368614