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PUBCHEM-ZINC02384201

 MMsINC code: MMs02886346
Type: Ionized
Formula: C4H13N2O2+
SMILES:   OC(C([O-])C[NH3+])C[NH3+]
InChI:   InChI=1/C4H11N2O2/c5-1-3(7)4(8)2-6/h3-4,7H,1-2,5-6H2/q-1/p+2/t3-,4+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.8674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.16 g/mol  logS: 1.40908  SlogP: -3.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108314  Sterimol/B1: 2.58999  Sterimol/B2: 2.73108  Sterimol/B3: 3.16825
  Sterimol/B4: 4.25197  Sterimol/L: 10.2274 
 
 Surface and Volume Properties
  Accessible surface: 307.905  Positive charged surface: 265.631  Negative charged surface: 42.2738  Volume: 119.375
  Hydrophobic surface: 98.3311  Hydrophilic surface: 209.5739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 1  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02886345
PUBCHEM-ZINC02384201