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PUBCHEM-ZINC05160174

 MMsINC code: MMs03215921
Type: Neutral
Formula: C8H15NO2
SMILES:   O=C(NCCCCCC=O)C
InChI:   InChI=1/C8H15NO2/c1-8(11)9-6-4-2-3-5-7-10/h7H,2-6H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.41641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.29025  SlogP: 0.8818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.035947  Sterimol/B1: 2.3286  Sterimol/B2: 2.49417  Sterimol/B3: 2.55632
  Sterimol/B4: 3.78126  Sterimol/L: 14.8281 
 
 Surface and Volume Properties
  Accessible surface: 394.083  Positive charged surface: 283.083  Negative charged surface: 111  Volume: 169.25
  Hydrophobic surface: 274.03  Hydrophilic surface: 120.053
 
 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.