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PUBCHEM-ZINC06519698

 MMsINC code: MMs03778360
Type: Neutral
Formula: C4H8NO3+
SMILES:   OC[N+](C=O)(C=O)C
InChI:   InChI=1/C4H8NO3/c1-5(2-6,3-7)4-8/h2-3,8H,4H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-49.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.112 g/mol  logS: 0.79043  SlogP: -1.3044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.56991  Sterimol/B1: 1.969  Sterimol/B2: 3.18921  Sterimol/B3: 3.43694
  Sterimol/B4: 4.55943  Sterimol/L: 8.16556 
 
 Surface and Volume Properties
  Accessible surface: 272.991  Positive charged surface: 202.087  Negative charged surface: 70.9041  Volume: 106.5
  Hydrophobic surface: 110.813  Hydrophilic surface: 162.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.