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PUBCHEM-ZINC02046896

 MMsINC code: MMs02865172
Type: Ionized
Formula: C7H14NO4+
SMILES:   OC1C(O)C(=CC([NH3+])C1O)CO
InChI:   InChI=1/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/p+1/t4-,5+,6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=17.9286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.192 g/mol  logS: 0.8884  SlogP: -3.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27987  Sterimol/B1: 2.9129  Sterimol/B2: 3.07235  Sterimol/B3: 3.91666
  Sterimol/B4: 5.17826  Sterimol/L: 9.44949 
 
 Surface and Volume Properties
  Accessible surface: 348.816  Positive charged surface: 279.952  Negative charged surface: 68.8644  Volume: 159.875
  Hydrophobic surface: 111.369  Hydrophilic surface: 237.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02865171
PUBCHEM-ZINC02046896