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NCID-ZINC02046358

 MMsINC code: MMs02379844
Type: Neutral
Formula: C8H14O
SMILES:   O=C1CC(CCC1)CC
InChI:   InChI=1/C8H14O/c1-2-7-4-3-5-8(9)6-7/h7H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.4308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -1.78377  SlogP: 2.1557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148245  Sterimol/B1: 2.72802  Sterimol/B2: 3.17074  Sterimol/B3: 4.01275
  Sterimol/B4: 4.01473  Sterimol/L: 10.169 
 
 Surface and Volume Properties
  Accessible surface: 319.098  Positive charged surface: 226.517  Negative charged surface: 92.5807  Volume: 142.625
  Hydrophobic surface: 252.146  Hydrophilic surface: 66.952
 
 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.