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PUBCHEM-ZINC00265250

 MMsINC code: MMs02647986
Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1ccc(N2CCN(CC2)CC(=O)c2cc(O)c(O)cc2)cc1
InChI:   InChI=1/C18H19ClN2O3/c19-14-2-4-15(5-3-14)21-9-7-20(8-10-21)12-18(24)13-1-6-16(22)17(23)11-13/h1-6,11,22-23H,7-10,12H2

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Potential Energy
Epot(MMFF94)=164.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -3.46866  SlogP: 2.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346327  Sterimol/B1: 2.31817  Sterimol/B2: 2.93296  Sterimol/B3: 4.10269
  Sterimol/B4: 5.1115  Sterimol/L: 20.0616 
 
 Surface and Volume Properties
  Accessible surface: 591.27  Positive charged surface: 355.037  Negative charged surface: 236.233  Volume: 317.75
  Hydrophobic surface: 454.371  Hydrophilic surface: 136.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02647987
PUBCHEM-ZINC00265250