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NCID-ZINC04085885

 MMsINC code: MMs02382499
Type: Neutral
Formula: C8H14O2
SMILES:   OC1CCCC(=O)CCC1
InChI:   InChI=1/C8H14O2/c9-7-3-1-4-8(10)6-2-5-7/h7,9H,1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -0.43911  SlogP: 1.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397911  Sterimol/B1: 2.46628  Sterimol/B2: 3.04951  Sterimol/B3: 3.79512
  Sterimol/B4: 5.70946  Sterimol/L: 8.63709 
 
 Surface and Volume Properties
  Accessible surface: 314.966  Positive charged surface: 217.304  Negative charged surface: 97.6618  Volume: 146.125
  Hydrophobic surface: 232.73  Hydrophilic surface: 82.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.