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NCID-ZINC06004831

 MMsINC code: MMs02515581
Type: Neutral
Formula: C15H22O4
SMILES:   O1C2C(CC(O)/C(=C\CCC3(OC23)C)/C)C(C)C1=O
InChI:   InChI=1/C15H22O4/c1-8-5-4-6-15(3)13(19-15)12-10(7-11(8)16)9(2)14(17)18-12/h5,9-13,16H,4,6-7H2,1-3H3/b8-5+/t9-,10-,11+,12-,13+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -1.68079  SlogP: 1.8127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239174  Sterimol/B1: 3.27116  Sterimol/B2: 3.84882  Sterimol/B3: 4.46871
  Sterimol/B4: 5.15915  Sterimol/L: 11.9393 
 
 Surface and Volume Properties
  Accessible surface: 449.935  Positive charged surface: 290.895  Negative charged surface: 159.04  Volume: 264
  Hydrophobic surface: 308.989  Hydrophilic surface: 140.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.