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ASINEX-ZINC00801078

 MMsINC code: MMs00170203
Type: Neutral
Formula: C21H19ClN2O4
SMILES:   Clc1cc(C(NC(=O)C(C)C)c2cc3OCOc3cc2)c(O)c2ncccc12
InChI:   InChI=1/C21H19ClN2O4/c1-11(2)21(26)24-18(12-5-6-16-17(8-12)28-10-27-16)14-9-15(22)13-4-3-7-23-19(13)20(14)25/h3-9,11,18,25H,10H2,1-2H3,(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.846 g/mol  logS: -4.62579  SlogP: 4.2796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190649  Sterimol/B1: 2.3952  Sterimol/B2: 2.67525  Sterimol/B3: 6.06019
  Sterimol/B4: 10.9707  Sterimol/L: 14.841 
 
 Surface and Volume Properties
  Accessible surface: 621.151  Positive charged surface: 373.102  Negative charged surface: 243.208  Volume: 357.125
  Hydrophobic surface: 451.136  Hydrophilic surface: 170.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.