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PUBCHEM-ZINC03678473

 MMsINC code: MMs03039971
Type: Neutral
Formula: C19H17ClN2O2
SMILES:   Clc1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C19H17ClN2O2/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(20)9-11/h2-9,16-17,21-22H,10H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.81 g/mol  logS: -4.66243  SlogP: 3.69347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121428  Sterimol/B1: 2.36175  Sterimol/B2: 2.61452  Sterimol/B3: 4.65898
  Sterimol/B4: 9.42933  Sterimol/L: 14.2257 
 
 Surface and Volume Properties
  Accessible surface: 573.797  Positive charged surface: 324.725  Negative charged surface: 243.688  Volume: 313.375
  Hydrophobic surface: 501.574  Hydrophilic surface: 72.223
 
 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


MMs03039972
PUBCHEM-ZINC03678473