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CHEMDIV-ZINC02461780

 MMsINC code: MMs00877433
Type: Neutral
Formula: C19H17ClN2O5
SMILES:   Clc1cc(NC(=O)Cc2c3c([nH]c2C(O)=O)cccc3)c(OC)cc1OC
InChI:   InChI=1/C19H17ClN2O5/c1-26-15-9-16(27-2)14(8-12(15)20)21-17(23)7-11-10-5-3-4-6-13(10)22-18(11)19(24)25/h3-6,8-9,22H,7H2,1-2H3,(H,21,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.807 g/mol  logS: -4.66361  SlogP: 3.71787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118069  Sterimol/B1: 2.34824  Sterimol/B2: 3.5342  Sterimol/B3: 6.78387
  Sterimol/B4: 7.78989  Sterimol/L: 16.6642 
 
 Surface and Volume Properties
  Accessible surface: 628.307  Positive charged surface: 392.466  Negative charged surface: 232.206  Volume: 338.5
  Hydrophobic surface: 475.465  Hydrophilic surface: 152.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00877434
CHEMDIV-ZINC02461780