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IBS-ZINC02224943

 MMsINC code: MMs01808230
Type: Neutral
Formula: C18H13ClN2O6
SMILES:   Clc1cc(N2C(=O)\C(=C/c3cc(O)c(O)cc3)\C(=O)NC2=O)ccc1OC
InChI:   InChI=1/C18H13ClN2O6/c1-27-15-5-3-10(8-12(15)19)21-17(25)11(16(24)20-18(21)26)6-9-2-4-13(22)14(23)7-9/h2-8,22-23H,1H3,(H,20,24,26)/b11-6+

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Potential Energy
Epot(MMFF94)=98.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.763 g/mol  logS: -4.58974  SlogP: 2.4262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549392  Sterimol/B1: 3.22091  Sterimol/B2: 3.67831  Sterimol/B3: 4.64826
  Sterimol/B4: 5.59645  Sterimol/L: 19.2915 
 
 Surface and Volume Properties
  Accessible surface: 596.91  Positive charged surface: 338.942  Negative charged surface: 257.968  Volume: 319.25
  Hydrophobic surface: 375.891  Hydrophilic surface: 221.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.