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PUBCHEM-ZINC02089606

 MMsINC code: MMs02871740
Type: Neutral
Formula: C24H22ClNO2
SMILES:   Clc1ccccc1OCc1cc(ccc1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H22ClNO2/c25-21-12-3-4-14-23(21)28-16-17-7-5-10-19(15-17)24(27)26-22-13-6-9-18-8-1-2-11-20(18)22/h1-5,7-8,10-12,14-15,22H,6,9,13,16H2,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.898 g/mol  logS: -6.75234  SlogP: 6.08827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487621  Sterimol/B1: 2.48674  Sterimol/B2: 3.54052  Sterimol/B3: 4.24916
  Sterimol/B4: 8.08423  Sterimol/L: 19.1308 
 
 Surface and Volume Properties
  Accessible surface: 685.376  Positive charged surface: 369.816  Negative charged surface: 315.56  Volume: 376.625
  Hydrophobic surface: 651.971  Hydrophilic surface: 33.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.