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PUBCHEM-ZINC06911737

 MMsINC code: MMs03901395
Type: Neutral
Formula: C18H20ClN3O4
SMILES:   Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(=O)N1CCCC1C(O)=O)C
InChI:   InChI=1/C18H20ClN3O4/c1-10(17(24)22-7-3-4-14(22)18(25)26)20-16(23)15-9-11-8-12(19)5-6-13(11)21(15)2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H,20,23)(H,25,26)/t10-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.828 g/mol  logS: -3.54414  SlogP: 2.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340052  Sterimol/B1: 2.05004  Sterimol/B2: 3.58578  Sterimol/B3: 5.02384
  Sterimol/B4: 6.28467  Sterimol/L: 17.735 
 
 Surface and Volume Properties
  Accessible surface: 617.052  Positive charged surface: 356.521  Negative charged surface: 254.803  Volume: 338
  Hydrophobic surface: 457.831  Hydrophilic surface: 159.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03901396
PUBCHEM-ZINC06911737