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IBS-ZINC01776165

 MMsINC code: MMs01774171
Type: Neutral
Formula: C26H20ClNO6
SMILES:   Clc1cc2c(OC(=O)C=C2c2ccccc2)cc1OC(=O)CCNC(OCc1ccccc1)=O
InChI:   InChI=1/C26H20ClNO6/c27-21-13-20-19(18-9-5-2-6-10-18)14-25(30)33-22(20)15-23(21)34-24(29)11-12-28-26(31)32-16-17-7-3-1-4-8-17/h1-10,13-15H,11-12,16H2,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.9 g/mol  logS: -7.52815  SlogP: 4.99629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026887  Sterimol/B1: 3.24519  Sterimol/B2: 4.47525  Sterimol/B3: 4.73485
  Sterimol/B4: 6.32569  Sterimol/L: 24.1152 
 
 Surface and Volume Properties
  Accessible surface: 787.865  Positive charged surface: 421.163  Negative charged surface: 366.703  Volume: 427.875
  Hydrophobic surface: 623.012  Hydrophilic surface: 164.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.