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ACROSORGANICS-ZINC01670847

 MMsINC code: MMs00010503
Type: Neutral
Formula: C3H7NO
SMILES:   O=C(N)CC
InChI:   InChI=1/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.74757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 73.095 g/mol  logS: -0.07823  SlogP: -0.1183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945332  Sterimol/B1: 2.37486  Sterimol/B2: 2.37503  Sterimol/B3: 2.85413
  Sterimol/B4: 3.18969  Sterimol/L: 8.08062 
 
 Surface and Volume Properties
  Accessible surface: 233.686  Positive charged surface: 167.486  Negative charged surface: 66.2005  Volume: 78
  Hydrophobic surface: 103.119  Hydrophilic surface: 130.567
 
 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.