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PUBCHEM-ZINC06469482

 MMsINC code: MMs03751038
Type: Neutral
Formula: C4H12NO3+
SMILES:   OC[N+](CO)(CO)C
InChI:   InChI=1/C4H12NO3/c1-5(2-6,3-7)4-8/h6-8H,2-4H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-42.5781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.144 g/mol  logS: 2.13307  SlogP: -1.7176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.484002  Sterimol/B1: 2.10923  Sterimol/B2: 2.44661  Sterimol/B3: 4.05457
  Sterimol/B4: 5.6281  Sterimol/L: 9.00866 
 
 Surface and Volume Properties
  Accessible surface: 292.856  Positive charged surface: 260.432  Negative charged surface: 32.4239  Volume: 119.875
  Hydrophobic surface: 122.363  Hydrophilic surface: 170.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.