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NCID-ZINC05887249

 MMsINC code: MMs02510065
Type: Neutral
Formula: C20H30O4
SMILES:   O1CC\C(=C\CC2C3(C(CCC2=C)C(CO)(C)C(O)CC3)C)\C1=O
InChI:   InChI=1/C20H30O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5,15-17,21-22H,1,4,6-12H2,2-3H3/b14-5-/t15-,16+,17-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.456 g/mol  logS: -3.89561  SlogP: 2.9918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118735  Sterimol/B1: 1.98758  Sterimol/B2: 5.04005  Sterimol/B3: 5.19687
  Sterimol/B4: 5.77639  Sterimol/L: 15.8016 
 
 Surface and Volume Properties
  Accessible surface: 552.347  Positive charged surface: 402.84  Negative charged surface: 149.507  Volume: 334.75
  Hydrophobic surface: 358.453  Hydrophilic surface: 193.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.