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PUBCHEM-ZINC06763670

 MMsINC code: MMs03857182
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)N\C(=C/C1=Cc2c(OC1C)cccc2)\C(=O)NCC=C
InChI:   InChI=1/C23H21ClN2O3/c1-3-12-25-23(28)20(26-22(27)16-8-10-19(24)11-9-16)14-18-13-17-6-4-5-7-21(17)29-15(18)2/h3-11,13-15H,1,12H2,2H3,(H,25,28)(H,26,27)/b20-14-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.31521  SlogP: 4.1204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145601  Sterimol/B1: 2.17484  Sterimol/B2: 2.69573  Sterimol/B3: 6.47255
  Sterimol/B4: 10.3561  Sterimol/L: 16.4342 
 
 Surface and Volume Properties
  Accessible surface: 695.011  Positive charged surface: 360.007  Negative charged surface: 335.004  Volume: 385.125
  Hydrophobic surface: 550.4  Hydrophilic surface: 144.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.