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PUBCHEM-ZINC05424240

 MMsINC code: MMs03265826
Type: Tautomer
Formula: C9H14O2
SMILES:   OC=1CC(CCCC)C(=O)C=1
InChI:   InChI=1/C9H14O2/c1-2-3-4-7-5-8(10)6-9(7)11/h6-7,10H,2-5H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.209 g/mol  logS: -1.7619  SlogP: 2.2075  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0797965  Sterimol/B1: 3.00072  Sterimol/B2: 3.307  Sterimol/B3: 3.49156
  Sterimol/B4: 3.63952  Sterimol/L: 12.5477 
 
 Surface and Volume Properties
  Accessible surface: 363.772  Positive charged surface: 241.91  Negative charged surface: 121.862  Volume: 163.25
  Hydrophobic surface: 254.206  Hydrophilic surface: 109.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03265824
PUBCHEM-ZINC05424240