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NCID-ZINC03875729

 MMsINC code: MMs02381798
Type: Neutral
Formula: C9H16O2
SMILES:   O1C(CCC1=O)CCCCC
InChI:   InChI=1/C9H16O2/c1-2-3-4-5-8-6-7-9(10)11-8/h8H,2-7H2,1H3/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.91401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.225 g/mol  logS: -2.30588  SlogP: 2.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600556  Sterimol/B1: 2.58303  Sterimol/B2: 3.11123  Sterimol/B3: 3.29533
  Sterimol/B4: 4.24159  Sterimol/L: 13.2221 
 
 Surface and Volume Properties
  Accessible surface: 382.737  Positive charged surface: 279.781  Negative charged surface: 102.956  Volume: 169.25
  Hydrophobic surface: 293.187  Hydrophilic surface: 89.55
 
 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.