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PUBCHEM-ZINC02885050

 MMsINC code: MMs02953821
Type: Neutral
Formula: C26H23ClN2O4
SMILES:   Clc1cc(cc(OC)c1OCc1ccccc1)C1NC(=O)NC(=C1C(=O)C)c1ccccc1
InChI:   InChI=1/C26H23ClN2O4/c1-16(30)22-23(18-11-7-4-8-12-18)28-26(31)29-24(22)19-13-20(27)25(21(14-19)32-2)33-15-17-9-5-3-6-10-17/h3-14,24H,15H2,1-2H3,(H2,28,29,31)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.933 g/mol  logS: -6.81159  SlogP: 5.6437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126481  Sterimol/B1: 2.76771  Sterimol/B2: 3.69083  Sterimol/B3: 7.62315
  Sterimol/B4: 7.73457  Sterimol/L: 18.778 
 
 Surface and Volume Properties
  Accessible surface: 721.142  Positive charged surface: 405.695  Negative charged surface: 315.447  Volume: 427.25
  Hydrophobic surface: 594.519  Hydrophilic surface: 126.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.