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ASINEX-ZINC04384459

 MMsINC code: MMs00329190
Type: Neutral
Formula: C10H12O2
SMILES:   OC(=O)C1C2C=CC(C1)C12CC1
InChI:   InChI=1/C10H12O2/c11-9(12)7-5-6-1-2-8(7)10(6)3-4-10/h1-2,6-8H,3-5H2,(H,11,12)/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=65.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -1.61816  SlogP: 1.6733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309044  Sterimol/B1: 3.12811  Sterimol/B2: 3.55532  Sterimol/B3: 3.66235
  Sterimol/B4: 4.05513  Sterimol/L: 10.4228 
 
 Surface and Volume Properties
  Accessible surface: 349.523  Positive charged surface: 243.712  Negative charged surface: 105.811  Volume: 164.75
  Hydrophobic surface: 208.437  Hydrophilic surface: 141.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00329191
ASINEX-ZINC04384459