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PUBCHEM-ZINC05909939

 MMsINC code: MMs03440633
Type: Neutral
Formula: C5H11NO2
SMILES:   O(C(=O)NC(C)C)C
InChI:   InChI=1/C5H11NO2/c1-4(2)6-5(7)8-3/h4H,1-3H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.3464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.148 g/mol  logS: -0.49435  SlogP: 0.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874495  Sterimol/B1: 2.45206  Sterimol/B2: 2.75538  Sterimol/B3: 2.92883
  Sterimol/B4: 4.55063  Sterimol/L: 10.6178 
 
 Surface and Volume Properties
  Accessible surface: 314.247  Positive charged surface: 242.769  Negative charged surface: 71.478  Volume: 122
  Hydrophobic surface: 209.769  Hydrophilic surface: 104.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.