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ACROSORGANICS-ZINC01587576

 MMsINC code: MMs00009600
Type: Neutral
Formula: C3H7NO
SMILES:   O=C(NC)C
InChI:   InChI=1/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.72741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.095 g/mol  logS: 0.22953  SlogP: -0.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0813955  Sterimol/B1: 2.37512  Sterimol/B2: 2.37529  Sterimol/B3: 2.65307
  Sterimol/B4: 3.4262  Sterimol/L: 8.15309 
 
 Surface and Volume Properties
  Accessible surface: 236.564  Positive charged surface: 180.952  Negative charged surface: 55.6118  Volume: 79.5
  Hydrophobic surface: 173.621  Hydrophilic surface: 62.943
 
 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.