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PUBCHEM-ZINC03074764

 MMsINC code: MMs02989826
Type: Neutral
Formula: C10H14O2
SMILES:   O=C1CCCC12CCCCC2=O
InChI:   InChI=1/C10H14O2/c11-8-4-1-2-6-10(8)7-3-5-9(10)12/h1-7H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -1.2681  SlogP: 1.8689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.277106  Sterimol/B1: 3.42248  Sterimol/B2: 3.58364  Sterimol/B3: 4.04609
  Sterimol/B4: 4.04634  Sterimol/L: 10.2102 
 
 Surface and Volume Properties
  Accessible surface: 339.912  Positive charged surface: 232.931  Negative charged surface: 106.981  Volume: 167.875
  Hydrophobic surface: 280.555  Hydrophilic surface: 59.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.