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ACROSORGANICS-ZINC04658561

 MMsINC code: MMs00018430
Type: Neutral
Formula: C3H7NO2
SMILES:   OC(=O)CNC
InChI:   InChI=1/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.1355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: 0.64668  SlogP: -0.7096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708226  Sterimol/B1: 2.22755  Sterimol/B2: 2.59725  Sterimol/B3: 2.68755
  Sterimol/B4: 3.16288  Sterimol/L: 9.24442 
 
 Surface and Volume Properties
  Accessible surface: 253.085  Positive charged surface: 194.68  Negative charged surface: 58.4046  Volume: 85.125
  Hydrophobic surface: 125.383  Hydrophilic surface: 127.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.