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PUBCHEM-ZINC06067473

 MMsINC code: MMs03520423
Type: Neutral
Formula: C18H24O2
SMILES:   OC1CCC2C3C(C4=C(CC(=O)CC4)CC3)=CCC12C
InChI:   InChI=1/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8,15-17,20H,2-7,9-10H2,1H3/t15-,16+,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.388 g/mol  logS: -2.42129  SlogP: 3.5533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106901  Sterimol/B1: 2.19488  Sterimol/B2: 2.84791  Sterimol/B3: 4.92084
  Sterimol/B4: 5.63745  Sterimol/L: 14.0453 
 
 Surface and Volume Properties
  Accessible surface: 480.607  Positive charged surface: 358.852  Negative charged surface: 121.755  Volume: 276.625
  Hydrophobic surface: 368.483  Hydrophilic surface: 112.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.