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ASINEX-ZINC04535359

 MMsINC code: MMs00349129
Type: Neutral
Formula: C16H16ClN3O5
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)NC(CCC(=O)N)C(O)=O
InChI:   InChI=1/C16H16ClN3O5/c1-8-13(14(20-25-8)9-4-2-3-5-10(9)17)15(22)19-11(16(23)24)6-7-12(18)21/h2-5,11H,6-7H2,1H3,(H2,18,21)(H,19,22)(H,23,24)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.773 g/mol  logS: -3.97831  SlogP: 1.75192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179892  Sterimol/B1: 3.52861  Sterimol/B2: 3.81863  Sterimol/B3: 4.82377
  Sterimol/B4: 8.28892  Sterimol/L: 12.3101 
 
 Surface and Volume Properties
  Accessible surface: 565.031  Positive charged surface: 292.995  Negative charged surface: 272.036  Volume: 313.75
  Hydrophobic surface: 336.919  Hydrophilic surface: 228.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00349130
ASINEX-ZINC04535359