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PUBCHEM-ZINC02046817

 MMsINC code: MMs02865140
Type: Ionized
Formula: C4H13N2O2+
SMILES:   OCC([NH3+])(CN)CO
InChI:   InChI=1/C4H12N2O2/c5-1-4(6,2-7)3-8/h7-8H,1-3,5-6H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.16 g/mol  logS: 1.45621  SlogP: -3.0896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410193  Sterimol/B1: 2.47378  Sterimol/B2: 2.57628  Sterimol/B3: 3.98657
  Sterimol/B4: 4.80972  Sterimol/L: 8.47953 
 
 Surface and Volume Properties
  Accessible surface: 292.062  Positive charged surface: 252.216  Negative charged surface: 39.8468  Volume: 120.625
  Hydrophobic surface: 118.283  Hydrophilic surface: 173.779
 
 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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Parent related molecule:


MMs02865139
PUBCHEM-ZINC02046817