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CHEMBRIDGE-ZINC01059913

 MMsINC code: MMs00655767
Type: Neutral
Formula: C20H19ClN2O6
SMILES:   Clc1cc(C2=NOC(C2)C(=O)NCc2cc3OCOc3cc2)c(OC)cc1OC
InChI:   InChI=1/C20H19ClN2O6/c1-25-16-8-17(26-2)13(21)6-12(16)14-7-19(29-23-14)20(24)22-9-11-3-4-15-18(5-11)28-10-27-15/h3-6,8,19H,7,9-10H2,1-2H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.833 g/mol  logS: -4.67872  SlogP: 3.1617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217135  Sterimol/B1: 2.70903  Sterimol/B2: 3.36179  Sterimol/B3: 3.53076
  Sterimol/B4: 8.14971  Sterimol/L: 19.5646 
 
 Surface and Volume Properties
  Accessible surface: 686.474  Positive charged surface: 452.654  Negative charged surface: 233.82  Volume: 362.625
  Hydrophobic surface: 530.828  Hydrophilic surface: 155.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.