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PHARMEK-ZINC04310853

 MMsINC code: MMs02624308
Type: Tautomer
Formula: C22H23ClN2O3
SMILES:   Clc1ccc(cc1)C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C22H23ClN2O3/c1-14-4-6-16(7-5-14)20(26)18-19(15-8-10-17(23)11-9-15)25(13-12-24(2)3)22(28)21(18)27/h4-11,19,26H,12-13H2,1-3H3/b20-18+/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.89 g/mol  logS: -4.9687  SlogP: 3.72722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0815931  Sterimol/B1: 3.22083  Sterimol/B2: 4.36541  Sterimol/B3: 4.44826
  Sterimol/B4: 7.36404  Sterimol/L: 17.6723 
 
 Surface and Volume Properties
  Accessible surface: 634.449  Positive charged surface: 384.418  Negative charged surface: 250.032  Volume: 375.125
  Hydrophobic surface: 546.461  Hydrophilic surface: 87.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02624305
PHARMEK-ZINC04310853