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ACROSORGANICS-ZINC01712881

 MMsINC code: MMs00011559
Type: Neutral
Formula: C5H7NO2
SMILES:   O=C1N(C)C(=O)CC1
InChI:   InChI=1/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.0207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: 0.04289  SlogP: -0.2348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106905  Sterimol/B1: 2.38426  Sterimol/B2: 2.5131  Sterimol/B3: 3.99661
  Sterimol/B4: 3.99679  Sterimol/L: 7.60201 
 
 Surface and Volume Properties
  Accessible surface: 273.144  Positive charged surface: 186.643  Negative charged surface: 86.5004  Volume: 106.125
  Hydrophobic surface: 180.022  Hydrophilic surface: 93.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.