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CHEMBRIDGE-ZINC00939859

 MMsINC code: MMs00646139
Type: Neutral
Formula: C28H18ClNO6
SMILES:   Clc1ccccc1-c1noc(C)c1C(Oc1ccc(cc1OC)C=C1C(=O)c2c(cccc2)C1=O)
=O
InChI:   InChI=1/C28H18ClNO6/c1-15-24(25(30-36-15)19-9-5-6-10-21(19)29)28(33)35-22-12-11-16(14-23(22)34-2)13-20-26(31)17-7-3-4-8-18(17)27(20)32/h3-14H,1-2H3

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Potential Energy
Epot(MMFF94)=164.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.906 g/mol  logS: -8.6805  SlogP: 5.99382  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.05262  Sterimol/B1: 2.24263  Sterimol/B2: 2.95767  Sterimol/B3: 5.57272
  Sterimol/B4: 9.9545  Sterimol/L: 19.6726 
 
 Surface and Volume Properties
  Accessible surface: 732.766  Positive charged surface: 367.389  Negative charged surface: 365.377  Volume: 442.375
  Hydrophobic surface: 614.517  Hydrophilic surface: 118.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.