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ENAMINE-ZINC04919760

 MMsINC code: MMs01564168
Type: Ionized
Formula: C17H16ClN2O5-
SMILES:   Clc1ccc(N\N=C\c2cc(OC)c(OC)cc2OC)cc1C(=O)[O-]
InChI:   InChI=1/C17H17ClN2O5/c1-23-14-8-16(25-3)15(24-2)6-10(14)9-19-20-11-4-5-13(18)12(7-11)17(21)22/h4-9,20H,1-3H3,(H,21,22)/p-1/b19-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.777 g/mol  logS: -4.12219  SlogP: 2.1753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810358  Sterimol/B1: 2.04495  Sterimol/B2: 2.49428  Sterimol/B3: 2.67012
  Sterimol/B4: 8.64921  Sterimol/L: 18.3402 
 
 Surface and Volume Properties
  Accessible surface: 618.432  Positive charged surface: 395.896  Negative charged surface: 222.536  Volume: 323.125
  Hydrophobic surface: 474.534  Hydrophilic surface: 143.898
 
 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:


MMs01564167
ENAMINE-ZINC04919760