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PUBCHEM-ZINC02047430

 MMsINC code: MMs02865382
Type: Ionized
Formula: C13H14NO6-
SMILES:   O(C)c1cc(C(=O)[O-])c(NC(=O)C(OC)=C)cc1OC
InChI:   InChI=1/C13H15NO6/c1-7(18-2)12(15)14-9-6-11(20-4)10(19-3)5-8(9)13(16)17/h5-6H,1H2,2-4H3,(H,14,15)(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.256 g/mol  logS: -2.50022  SlogP: 0.1659  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0257399  Sterimol/B1: 2.58148  Sterimol/B2: 3.17415  Sterimol/B3: 4.45377
  Sterimol/B4: 6.92158  Sterimol/L: 15.615 
 
 Surface and Volume Properties
  Accessible surface: 502.799  Positive charged surface: 354.693  Negative charged surface: 148.106  Volume: 252.125
  Hydrophobic surface: 342.834  Hydrophilic surface: 159.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02865381
PUBCHEM-ZINC02047430