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PUBCHEM-ZINC00967841

 MMsINC code: MMs02746091
Type: Neutral
Formula: C3H7NO2
SMILES:   OCN(C=O)C
InChI:   InChI=1/C3H7NO2/c1-4(2-5)3-6/h2,6H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: 0.94364  SlogP: -0.9756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164488  Sterimol/B1: 2.2936  Sterimol/B2: 2.61924  Sterimol/B3: 2.63354
  Sterimol/B4: 4.82357  Sterimol/L: 7.92665 
 
 Surface and Volume Properties
  Accessible surface: 254.178  Positive charged surface: 203.948  Negative charged surface: 50.2307  Volume: 86.125
  Hydrophobic surface: 128.719  Hydrophilic surface: 125.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.