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ASINEX-ZINC05005034

 MMsINC code: MMs00433593
Type: Tautomer
Formula: C10H12O2
SMILES:   OC1=C2CC3CC(CC1C3)C2=O
InChI:   InChI=1/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-7,11H,1-4H2/t5-,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.204 g/mol  logS: -0.94787  SlogP: 1.8174  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.656376  Sterimol/B1: 3.16731  Sterimol/B2: 3.63259  Sterimol/B3: 4.32475
  Sterimol/B4: 5.09496  Sterimol/L: 8.51491 
 
 Surface and Volume Properties
  Accessible surface: 322.774  Positive charged surface: 211.378  Negative charged surface: 111.396  Volume: 159
  Hydrophobic surface: 238.56  Hydrophilic surface: 84.214
 
 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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MMs00433592
ASINEX-ZINC05005034