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NCID-ZINC01763327

 MMsINC code: MMs02368454
Type: Neutral
Formula: C3H7NO3
SMILES:   O(NO)C(=O)CC
InChI:   InChI=1/C3H7NO3/c1-2-3(5)7-4-6/h4,6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.093 g/mol  logS: -0.09715  SlogP: -0.1666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469952  Sterimol/B1: 2.45082  Sterimol/B2: 2.54368  Sterimol/B3: 2.78894
  Sterimol/B4: 3.1699  Sterimol/L: 10.4743 
 
 Surface and Volume Properties
  Accessible surface: 272.865  Positive charged surface: 168.802  Negative charged surface: 104.063  Volume: 93.75
  Hydrophobic surface: 117.758  Hydrophilic surface: 155.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.