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PUBCHEM-ZINC03678846

 MMsINC code: MMs03040272
Type: Neutral
Formula: C19H16Cl2N2O2
SMILES:   Clc1cccc(Cl)c1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C19H16Cl2N2O2/c1-25-19(24)15-9-11-10-5-2-3-8-14(10)22-17(11)18(23-15)16-12(20)6-4-7-13(16)21/h2-8,15,18,22-23H,9H2,1H3/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.255 g/mol  logS: -5.39672  SlogP: 4.34687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131007  Sterimol/B1: 4.29723  Sterimol/B2: 4.78916  Sterimol/B3: 5.18394
  Sterimol/B4: 7.94251  Sterimol/L: 13.5303 
 
 Surface and Volume Properties
  Accessible surface: 573.56  Positive charged surface: 304.502  Negative charged surface: 265.529  Volume: 326.5
  Hydrophobic surface: 514.369  Hydrophilic surface: 59.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules


MMs03040273
PUBCHEM-ZINC03678846