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PUBCHEM-ZINC02785456

 MMsINC code: MMs02925802
Type: Neutral
Formula: C18H13Cl2NO2
SMILES:   Clc1cc(Cl)ccc1-c1nc2c(cc(cc2)C)c(C(O)=O)c1C
InChI:   InChI=1/C18H13Cl2NO2/c1-9-3-6-15-13(7-9)16(18(22)23)10(2)17(21-15)12-5-4-11(19)8-14(12)20/h3-8H,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.213 g/mol  logS: -6.44097  SlogP: 5.52364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537922  Sterimol/B1: 3.00503  Sterimol/B2: 4.04647  Sterimol/B3: 4.17274
  Sterimol/B4: 6.11919  Sterimol/L: 16.3247 
 
 Surface and Volume Properties
  Accessible surface: 552.298  Positive charged surface: 234.564  Negative charged surface: 310.158  Volume: 302.125
  Hydrophobic surface: 456.409  Hydrophilic surface: 95.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02925803
PUBCHEM-ZINC02785456