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ENAMINE-ZINC02650678

 MMsINC code: MMs01275171
Type: Neutral
Formula: C18H13Cl2NO2
SMILES:   Clc1ccccc1-c1c2cc(Cl)ccc2nc(C)c1CC(O)=O
InChI:   InChI=1/C18H13Cl2NO2/c1-10-13(9-17(22)23)18(12-4-2-3-5-15(12)20)14-8-11(19)6-7-16(14)21-10/h2-8H,9H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.213 g/mol  logS: -6.21264  SlogP: 5.14409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182026  Sterimol/B1: 1.969  Sterimol/B2: 4.0697  Sterimol/B3: 4.39873
  Sterimol/B4: 9.91151  Sterimol/L: 12.1843 
 
 Surface and Volume Properties
  Accessible surface: 534.685  Positive charged surface: 242.892  Negative charged surface: 289.432  Volume: 302.875
  Hydrophobic surface: 440.512  Hydrophilic surface: 94.173
 
 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


MMs01275172
ENAMINE-ZINC02650678