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ANALYTICONDISCOVERY-ZINC04235979

 MMsINC code: MMs00031735
Type: Neutral
Formula: C20H18ClN3O4
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCN(C3)C(=O)CO)C2=O)cc1
InChI:   InChI=1/C20H18ClN3O4/c21-14-4-1-12(2-5-14)13-3-6-16-15(9-13)20(28)24-8-7-23(18(26)11-25)10-17(24)19(27)22-16/h1-6,9,17,25H,7-8,10-11H2,(H,22,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.834 g/mol  logS: -4.9495  SlogP: 1.6044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550169  Sterimol/B1: 3.31093  Sterimol/B2: 4.52214  Sterimol/B3: 4.83257
  Sterimol/B4: 5.20999  Sterimol/L: 18.8947 
 
 Surface and Volume Properties
  Accessible surface: 617.501  Positive charged surface: 334.062  Negative charged surface: 272.368  Volume: 345.5
  Hydrophobic surface: 437.647  Hydrophilic surface: 179.854
 
 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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Ions/Tautomers related molecules: no related molecules available.