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PUBCHEM-ZINC06815831

 MMsINC code: MMs03866377
Type: Neutral
Formula: C18H18Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1C(N1CCCCC1C(O)=O)c1cccnc1
InChI:   InChI=1/C18H18Cl2N2O2/c19-13-6-7-14(15(20)10-13)17(12-4-3-8-21-11-12)22-9-2-1-5-16(22)18(23)24/h3-4,6-8,10-11,16-17H,1-2,5,9H2,(H,23,24)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.26 g/mol  logS: -3.98466  SlogP: 4.5124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.315401  Sterimol/B1: 2.90816  Sterimol/B2: 3.61452  Sterimol/B3: 5.27612
  Sterimol/B4: 9.01026  Sterimol/L: 13.2539 
 
 Surface and Volume Properties
  Accessible surface: 544.415  Positive charged surface: 308.824  Negative charged surface: 235.591  Volume: 322.25
  Hydrophobic surface: 471.803  Hydrophilic surface: 72.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03866378
PUBCHEM-ZINC06815831