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SIAL-ZINC04831438

 MMsINC code: MMs03926479
Type: Neutral
Formula: C20H32O4
SMILES:   OC1CC2C(C3CCC(C(O)=O)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C20H32O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)17(22)10-16(13)19/h11-17,21-22H,3-10H2,1-2H3,(H,23,24)/t11-,12-,13-,14+,15+,16-,17-,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.472 g/mol  logS: -3.88952  SlogP: 3.0616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186355  Sterimol/B1: 2.7061  Sterimol/B2: 2.86985  Sterimol/B3: 5.19075
  Sterimol/B4: 6.26289  Sterimol/L: 13.6613 
 
 Surface and Volume Properties
  Accessible surface: 517.243  Positive charged surface: 387.689  Negative charged surface: 129.554  Volume: 330.375
  Hydrophobic surface: 337.035  Hydrophilic surface: 180.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03926480
SIAL-ZINC04831438