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PUBCHEM-ZINC01846459

 MMsINC code: MMs02824177
Type: Neutral
Formula: C27H20ClNO6
SMILES:   Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(OC2OC(=O)c3c2cccc3)=O)
c1C
InChI:   InChI=1/C27H20ClNO6/c1-15-21(14-24(30)34-27-20-6-4-3-5-19(20)26(32)35-27)22-13-18(33-2)11-12-23(22)29(15)25(31)16-7-9-17(28)10-8-16/h3-13,27H,14H2,1-2H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.911 g/mol  logS: -7.44446  SlogP: 5.35059  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0603314  Sterimol/B1: 3.20705  Sterimol/B2: 4.11016  Sterimol/B3: 4.36533
  Sterimol/B4: 10.7764  Sterimol/L: 20.4352 
 
 Surface and Volume Properties
  Accessible surface: 772.602  Positive charged surface: 402.001  Negative charged surface: 367.841  Volume: 439
  Hydrophobic surface: 641.211  Hydrophilic surface: 131.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.