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IFLAB-ZINC00124698

 MMsINC code: MMs01974445
Type: Neutral
Formula: C10H12O2
SMILES:   O=C1C2CC3CC1CC(C2)C3=O
InChI:   InChI=1/C10H12O2/c11-9-5-1-6-3-8(9)4-7(2-5)10(6)12/h5-8H,1-4H2/t5-,6-,7+,8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -0.53276  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.874076  Sterimol/B1: 2.77452  Sterimol/B2: 4.65066  Sterimol/B3: 4.65469
  Sterimol/B4: 4.83929  Sterimol/L: 7.61354 
 
 Surface and Volume Properties
  Accessible surface: 318.563  Positive charged surface: 210.328  Negative charged surface: 108.235  Volume: 155.5
  Hydrophobic surface: 240.649  Hydrophilic surface: 77.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.