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PUBCHEM-ZINC00401417

 MMsINC code: MMs02675791
Type: Tautomer
Formula: C8H12O2
SMILES:   OC1=CC(=O)C(CC1C)C
InChI:   InChI=1/C8H12O2/c1-5-3-6(2)8(10)4-7(5)9/h4-6,9H,3H2,1-2H3/t5-,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.61978  SlogP: 1.6733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116377  Sterimol/B1: 2.56505  Sterimol/B2: 3.2226  Sterimol/B3: 3.39573
  Sterimol/B4: 4.79154  Sterimol/L: 9.64048 
 
 Surface and Volume Properties
  Accessible surface: 323.674  Positive charged surface: 213.358  Negative charged surface: 110.315  Volume: 144.125
  Hydrophobic surface: 205.873  Hydrophilic surface: 117.801
 
 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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Parent related molecule:


MMs02675790
PUBCHEM-ZINC00401417