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PUBCHEM-ZINC03074762

 MMsINC code: MMs02989825
Type: Neutral
Formula: C10H14O2
SMILES:   O=C1CCCC12CC(=O)CCC2
InChI:   InChI=1/C10H14O2/c11-8-3-1-5-10(7-8)6-2-4-9(10)12/h1-7H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.22 g/mol  logS: -0.6348  SlogP: 1.8689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.302128  Sterimol/B1: 2.42267  Sterimol/B2: 3.484  Sterimol/B3: 3.87224
  Sterimol/B4: 5.13695  Sterimol/L: 10.0973 
 
 Surface and Volume Properties
  Accessible surface: 340.024  Positive charged surface: 232.058  Negative charged surface: 107.966  Volume: 166.75
  Hydrophobic surface: 275.063  Hydrophilic surface: 64.961
 
 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.