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PUBCHEM-ZINC05311407

 MMsINC code: MMs03237307
Type: Neutral
Formula: C6H13NO2
SMILES:   O(C(=O)N(CC)CC)C
InChI:   InChI=1/C6H13NO2/c1-4-7(5-2)6(8)9-3/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-7.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.175 g/mol  logS: -0.38836  SlogP: 1.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155711  Sterimol/B1: 2.42009  Sterimol/B2: 2.73204  Sterimol/B3: 3.21092
  Sterimol/B4: 6.28136  Sterimol/L: 10.0235 
 
 Surface and Volume Properties
  Accessible surface: 333.401  Positive charged surface: 266.764  Negative charged surface: 66.6372  Volume: 143.75
  Hydrophobic surface: 258.639  Hydrophilic surface: 74.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.