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PUBCHEM-ZINC05133520

 MMsINC code: MMs03208435
Type: Neutral
Formula: C10H12O2
SMILES:   O=C1C2C(C3CCC2CC3)C1=O
InChI:   InChI=1/C10H12O2/c11-9-7-5-1-2-6(4-3-5)8(7)10(9)12/h5-8H,1-4H2/t5-,6+,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=120.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -2.42626  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.557777  Sterimol/B1: 2.50893  Sterimol/B2: 3.27999  Sterimol/B3: 4.09925
  Sterimol/B4: 4.98421  Sterimol/L: 8.61919 
 
 Surface and Volume Properties
  Accessible surface: 325.473  Positive charged surface: 194.893  Negative charged surface: 116.917  Volume: 155.625
  Hydrophobic surface: 223.778  Hydrophilic surface: 101.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.