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CHEMBRIDGE-ZINC01146076

 MMsINC code: MMs00671354
Type: Neutral
Formula: C25H18ClNO2
SMILES:   Clc1ccccc1CN1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O
InChI:   InChI=1/C25H18ClNO2/c26-19-12-6-1-7-14(19)13-27-24(28)22-20-15-8-2-3-9-16(15)21(23(22)25(27)29)18-11-5-4-10-17(18)20/h1-12,20-23H,13H2/t20-,21+,22-,23-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.877 g/mol  logS: -5.86108  SlogP: 4.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178822  Sterimol/B1: 3.10774  Sterimol/B2: 4.96284  Sterimol/B3: 5.69163
  Sterimol/B4: 6.13834  Sterimol/L: 14.1046 
 
 Surface and Volume Properties
  Accessible surface: 609.214  Positive charged surface: 321.398  Negative charged surface: 287.816  Volume: 362.875
  Hydrophobic surface: 552.095  Hydrophilic surface: 57.119
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.