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PUBCHEM-ZINC06031033

 MMsINC code: MMs03503556
Type: Neutral
Formula: C15H22O3
SMILES:   O1C2C3C(CCC(C3CCC2(O)C)C)C(=C)C1=O
InChI:   InChI=1/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3/t8-,10+,11+,12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.338 g/mol  logS: -3.44928  SlogP: 2.2913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187919  Sterimol/B1: 2.02924  Sterimol/B2: 3.17762  Sterimol/B3: 3.34398
  Sterimol/B4: 9.38505  Sterimol/L: 10.649 
 
 Surface and Volume Properties
  Accessible surface: 439.335  Positive charged surface: 293.23  Negative charged surface: 146.105  Volume: 250.5
  Hydrophobic surface: 274.661  Hydrophilic surface: 164.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.