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ACROSORGANICS-ZINC00901267

 MMsINC code: MMs00008267
Type: Neutral
Formula: C3H7NO2
SMILES:   O=[N+]([O-])C(C)C
InChI:   InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.42898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 89.094 g/mol  logS: -1.00567  SlogP: 0.6715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.414537  Sterimol/B1: 2.50232  Sterimol/B2: 3.0522  Sterimol/B3: 3.06391
  Sterimol/B4: 4.86526  Sterimol/L: 7.2492 
 
 Surface and Volume Properties
  Accessible surface: 245.866  Positive charged surface: 125.523  Negative charged surface: 120.343  Volume: 85.25
  Hydrophobic surface: 124.666  Hydrophilic surface: 121.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.