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MICROSOURCE-ZINC03978400

 MMsINC code: MMs02189055
Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-20(21)18(25)11-22(2)16(6-8-23(17,22)27)13-9-19(26)28-12-13/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15-,16+,17+,18+,20+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.43343  SlogP: 2.5751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143273  Sterimol/B1: 1.97912  Sterimol/B2: 4.06448  Sterimol/B3: 5.14628
  Sterimol/B4: 6.15165  Sterimol/L: 16.716 
 
 Surface and Volume Properties
  Accessible surface: 570.445  Positive charged surface: 408.952  Negative charged surface: 161.494  Volume: 374.125
  Hydrophobic surface: 357.937  Hydrophilic surface: 212.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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: no related molecules available.