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CHEMBRIDGE-ZINC04997618

 MMsINC code: MMs00824693
Type: Tautomer
Formula: C26H20ClNO2
SMILES:   Clc1cc(ccc1C)C1C(=O)C(CC1=O)c1n2c(cc1-c1ccccc1)C=CC=C2
InChI:   InChI=1/C26H20ClNO2/c1-16-10-11-18(13-22(16)27)24-23(29)15-21(26(24)30)25-20(17-7-3-2-4-8-17)14-19-9-5-6-12-28(19)25/h2-14,21,24H,15H2,1H3/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.904 g/mol  logS: -6.55686  SlogP: 6.02372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707901  Sterimol/B1: 3.32856  Sterimol/B2: 4.38516  Sterimol/B3: 5.19432
  Sterimol/B4: 8.49889  Sterimol/L: 15.7923 
 
 Surface and Volume Properties
  Accessible surface: 660.05  Positive charged surface: 298.967  Negative charged surface: 361.082  Volume: 389.25
  Hydrophobic surface: 591.708  Hydrophilic surface: 68.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00824691
CHEMBRIDGE-ZINC04997618