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PUBCHEM-ZINC06397287

 MMsINC code: MMs03706484
Type: Neutral
Formula: C7H15NO2
SMILES:   O(NCC=O)CCCCC
InChI:   InChI=1/C7H15NO2/c1-2-3-4-7-10-8-5-6-9/h6,8H,2-5,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.202 g/mol  logS: -1.02244  SlogP: 0.8967  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366502  Sterimol/B1: 2.37589  Sterimol/B2: 2.58715  Sterimol/B3: 2.67153
  Sterimol/B4: 3.13336  Sterimol/L: 14.7908 
 
 Surface and Volume Properties
  Accessible surface: 390.619  Positive charged surface: 302.073  Negative charged surface: 88.546  Volume: 160.5
  Hydrophobic surface: 278.94  Hydrophilic surface: 111.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.