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PUBCHEM-ZINC05210465

 MMsINC code: MMs03224157
Type: Neutral
Formula: C18H17Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OCC1=NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C18H17Cl2NO3/c1-22-17-7-11-5-6-21-15(13(11)9-18(17)23-2)10-24-16-4-3-12(19)8-14(16)20/h3-4,7-9H,5-6,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=115.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.244 g/mol  logS: -5.38249  SlogP: 4.43477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226385  Sterimol/B1: 2.42847  Sterimol/B2: 3.55276  Sterimol/B3: 5.80158
  Sterimol/B4: 6.0484  Sterimol/L: 18.2786 
 
 Surface and Volume Properties
  Accessible surface: 612.216  Positive charged surface: 377.398  Negative charged surface: 234.819  Volume: 326.25
  Hydrophobic surface: 578.926  Hydrophilic surface: 33.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.