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PUBCHEM-ZINC01204694

 MMsINC code: MMs02787422
Type: Ionized
Formula: C13H16NO6-
SMILES:   O1C(C)C(O)C(O)C(O)C1Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/p-1/t6-,9+,10+,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.272 g/mol  logS: -1.30299  SlogP: -1.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750725  Sterimol/B1: 2.17446  Sterimol/B2: 2.53409  Sterimol/B3: 4.35502
  Sterimol/B4: 6.39897  Sterimol/L: 14.5509 
 
 Surface and Volume Properties
  Accessible surface: 480.343  Positive charged surface: 276.356  Negative charged surface: 203.986  Volume: 247.625
  Hydrophobic surface: 260.252  Hydrophilic surface: 220.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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:


MMs02787421
PUBCHEM-ZINC01204694