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CHEMBRIDGE-ZINC03156362

 MMsINC code: MMs00752599
Type: Ionized
Formula: C12H14NO6-
SMILES:   O1CC(O)C(O)C(O)C1Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)/p-1/t8-,9-,10+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.245 g/mol  logS: -0.97578  SlogP: -2.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135226  Sterimol/B1: 2.4988  Sterimol/B2: 2.89179  Sterimol/B3: 4.62763
  Sterimol/B4: 5.22327  Sterimol/L: 13.5638 
 
 Surface and Volume Properties
  Accessible surface: 454.299  Positive charged surface: 268.651  Negative charged surface: 185.648  Volume: 233.625
  Hydrophobic surface: 227.067  Hydrophilic surface: 227.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs00752598
CHEMBRIDGE-ZINC03156362