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CHEMDIV-ZINC04920275

 MMsINC code: MMs00967459
Type: Neutral
Formula: C20H19ClN2O6
SMILES:   Clc1cc2c([nH]c(C(O)=O)c2CC(=O)Nc2cc(OC)c(OC)c(OC)c2)cc1
InChI:   InChI=1/C20H19ClN2O6/c1-27-15-7-11(8-16(28-2)19(15)29-3)22-17(24)9-13-12-6-10(21)4-5-14(12)23-18(13)20(25)26/h4-8,23H,9H2,1-3H3,(H,22,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.833 g/mol  logS: -4.71399  SlogP: 3.72647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111557  Sterimol/B1: 2.38391  Sterimol/B2: 2.63684  Sterimol/B3: 5.7429
  Sterimol/B4: 9.24465  Sterimol/L: 16.607 
 
 Surface and Volume Properties
  Accessible surface: 670.882  Positive charged surface: 449.652  Negative charged surface: 217.874  Volume: 368.125
  Hydrophobic surface: 507.277  Hydrophilic surface: 163.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00967460
CHEMDIV-ZINC04920275