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NCID-ZINC05487790

 MMsINC code: MMs02465759
Type: Neutral
Formula: C27H23ClN2O4
SMILES:   Clc1cc2nccc(Nc3ccc(cc3)C(=O)\C=C/c3cc(OC)c(OC)c(OC)c3)c2cc1
InChI:   InChI=1/C27H23ClN2O4/c1-32-25-14-17(15-26(33-2)27(25)34-3)4-11-24(31)18-5-8-20(9-6-18)30-22-12-13-29-23-16-19(28)7-10-21(22)23/h4-16H,1-3H3,(H,29,30)/b11-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.944 g/mol  logS: -7.0578  SlogP: 6.5537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645344  Sterimol/B1: 2.46937  Sterimol/B2: 2.55608  Sterimol/B3: 6.50277
  Sterimol/B4: 7.31307  Sterimol/L: 22.597 
 
 Surface and Volume Properties
  Accessible surface: 762.659  Positive charged surface: 492.115  Negative charged surface: 265.366  Volume: 440.25
  Hydrophobic surface: 697.232  Hydrophilic surface: 65.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.