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NCID-ZINC01714619

 MMsINC code: MMs02340735
Type: Neutral
Formula: C9H16O
SMILES:   OC1CCCC(CCC1)=C
InChI:   InChI=1/C9H16O/c1-8-4-2-6-9(10)7-3-5-8/h9-10H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.55393  SlogP: 2.2577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.525615  Sterimol/B1: 2.24547  Sterimol/B2: 3.4839  Sterimol/B3: 4.66705
  Sterimol/B4: 4.69432  Sterimol/L: 8.37209 
 
 Surface and Volume Properties
  Accessible surface: 328.417  Positive charged surface: 230.887  Negative charged surface: 97.5301  Volume: 159.125
  Hydrophobic surface: 252.619  Hydrophilic surface: 75.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.