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NCID-ZINC01269297

 MMsINC code: MMs02218463
Type: Neutral
Formula: C11H16O2
SMILES:   O=C1CCCC1CC1CCCC1=O
InChI:   InChI=1/C11H16O2/c12-10-5-1-3-8(10)7-9-4-2-6-11(9)13/h8-9H,1-7H2/t8-,9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.6122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.247 g/mol  logS: -0.83657  SlogP: 2.1149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149566  Sterimol/B1: 2.6056  Sterimol/B2: 3.05955  Sterimol/B3: 3.98909
  Sterimol/B4: 4.72252  Sterimol/L: 11.8173 
 
 Surface and Volume Properties
  Accessible surface: 386.264  Positive charged surface: 268.478  Negative charged surface: 117.786  Volume: 188.25
  Hydrophobic surface: 310.955  Hydrophilic surface: 75.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.