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PUBCHEM-ZINC05850992

 MMsINC code: MMs03416737
Type: Ionized
Formula: C7H16NO4+
SMILES:   OC1C(O)C(CC([NH3+])C1O)CO
InChI:   InChI=1/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/p+1/t3-,4+,5-,6+,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.208 g/mol  logS: 1.12571  SlogP: -3.3082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186109  Sterimol/B1: 2.54333  Sterimol/B2: 2.93077  Sterimol/B3: 3.56457
  Sterimol/B4: 5.6599  Sterimol/L: 10.3124 
 
 Surface and Volume Properties
  Accessible surface: 352.889  Positive charged surface: 285.204  Negative charged surface: 67.6854  Volume: 164.125
  Hydrophobic surface: 137.362  Hydrophilic surface: 215.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03416736
PUBCHEM-ZINC05850992