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PUBCHEM-ZINC05298729

 MMsINC code: MMs03235392
Type: Neutral
Formula: C3H7NO2
SMILES:   O=C(NO)CC
InChI:   InChI=1/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: 0.11838  SlogP: -0.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629096  Sterimol/B1: 2.37497  Sterimol/B2: 2.37542  Sterimol/B3: 2.95416
  Sterimol/B4: 3.02097  Sterimol/L: 9.35641 
 
 Surface and Volume Properties
  Accessible surface: 254.531  Positive charged surface: 166.86  Negative charged surface: 87.6711  Volume: 84.25
  Hydrophobic surface: 103.031  Hydrophilic surface: 151.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.