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IBS-ZINC02355855

 MMsINC code: MMs01841803
Type: Ionized
Formula: C20H14ClN2O6-
SMILES:   Clc1cc(N2C(=O)\C(=C\c3ccc(OC(C(=O)[O-])C)cc3)\C(=O)NC2=O)ccc
1
InChI:   InChI=1/C20H15ClN2O6/c1-11(19(26)27)29-15-7-5-12(6-8-15)9-16-17(24)22-20(28)23(18(16)25)14-4-2-3-13(21)10-14/h2-11H,1H3,(H,26,27)(H,22,24,28)/p-1/b16-9+/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.793 g/mol  logS: -5.89714  SlogP: 1.5236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401014  Sterimol/B1: 2.36015  Sterimol/B2: 4.30154  Sterimol/B3: 5.13593
  Sterimol/B4: 5.369  Sterimol/L: 19.6258 
 
 Surface and Volume Properties
  Accessible surface: 647.905  Positive charged surface: 308.91  Negative charged surface: 338.995  Volume: 352.5
  Hydrophobic surface: 411.585  Hydrophilic surface: 236.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01841802
IBS-ZINC02355855