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CHEMDIV-ZINC06725102

 MMsINC code: MMs01002194
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NC(CC)C)cc1
InChI:   InChI=1/C19H20ClN3O3/c1-3-12(2)21-17(24)19(26)15-6-4-5-7-16(15)22-18(25)23(19)14-10-8-13(20)9-11-14/h4-12,26H,3H2,1-2H3,(H,21,24)(H,22,25)/t12-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -4.88493  SlogP: 3.7634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258962  Sterimol/B1: 2.93658  Sterimol/B2: 3.16692  Sterimol/B3: 5.16001
  Sterimol/B4: 7.48557  Sterimol/L: 15.4132 
 
 Surface and Volume Properties
  Accessible surface: 569.103  Positive charged surface: 306.218  Negative charged surface: 262.885  Volume: 338.25
  Hydrophobic surface: 436.296  Hydrophilic surface: 132.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.