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PUBCHEM-ZINC03124451

 MMsINC code: MMs02997484
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.8325 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: 0.110348  Sterimol/B1: 2.71623  Sterimol/B2: 2.80832  Sterimol/B3: 3.12768
  Sterimol/B4: 4.30567  Sterimol/L: 10.7656 
 
 Surface and Volume Properties
  Accessible surface: 357.521  Positive charged surface: 264.284  Negative charged surface: 93.237  Volume: 170.875
  Hydrophobic surface: 308.379  Hydrophilic surface: 49.142
 
 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.