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CHEMBRIDGE-ZINC04955973

 MMsINC code: MMs00815185
Type: Neutral
Formula: C14H20O2
SMILES:   OC(=O)C1C2C1CC\C=C\CC\C=C\CC2
InChI:   InChI=1/C14H20O2/c15-14(16)13-11-9-7-5-3-1-2-4-6-8-10-12(11)13/h3-6,11-13H,1-2,7-10H2,(H,15,16)/b5-3-,6-4+/t11-,12+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.312 g/mol  logS: -2.61676  SlogP: 3.3998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122844  Sterimol/B1: 2.43026  Sterimol/B2: 3.58649  Sterimol/B3: 3.93579
  Sterimol/B4: 5.44815  Sterimol/L: 13.07 
 
 Surface and Volume Properties
  Accessible surface: 435.597  Positive charged surface: 299.956  Negative charged surface: 135.641  Volume: 235.75
  Hydrophobic surface: 297.217  Hydrophilic surface: 138.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00815186
CHEMBRIDGE-ZINC04955973