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PUBCHEM-ZINC02566586

 MMsINC code: MMs02902078
Type: Neutral
Formula: C10H16O
SMILES:   O=C1CC(CC1)C1CCCC1
InChI:   InChI=1/C10H16O/c11-10-6-5-9(7-10)8-3-1-2-4-8/h8-9H,1-7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.71217  SlogP: 2.5458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107889  Sterimol/B1: 2.80859  Sterimol/B2: 2.90528  Sterimol/B3: 3.01051
  Sterimol/B4: 4.24302  Sterimol/L: 10.8538 
 
 Surface and Volume Properties
  Accessible surface: 358.59  Positive charged surface: 266.429  Negative charged surface: 92.161  Volume: 168.625
  Hydrophobic surface: 308.156  Hydrophilic surface: 50.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.