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PUBCHEM-ZINC05424240

 MMsINC code: MMs03265825
Type: Tautomer
Formula: C9H14O2
SMILES:   OC1=CC(=O)CC1CCCC
InChI:   InChI=1/C9H14O2/c1-2-3-4-7-5-8(10)6-9(7)11/h6-7,11H,2-5H2,1H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1548 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: 0.0860733  Sterimol/B1: 3.01747  Sterimol/B2: 3.1766  Sterimol/B3: 3.7322
  Sterimol/B4: 3.99018  Sterimol/L: 12.3258 
 
 Surface and Volume Properties
  Accessible surface: 365.392  Positive charged surface: 244.694  Negative charged surface: 120.698  Volume: 164.25
  Hydrophobic surface: 251.307  Hydrophilic surface: 114.085
 
 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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MMs03265824
PUBCHEM-ZINC05424240