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PUBCHEM-ZINC01364053

 MMsINC code: MMs02799731
Type: Neutral
Formula: C18H18ClN3O3
SMILES:   Clc1cc2OCOc2cc1Nc1ncc(cc1)C(=O)NC1CCCC1
InChI:   InChI=1/C18H18ClN3O3/c19-13-7-15-16(25-10-24-15)8-14(13)22-17-6-5-11(9-20-17)18(23)21-12-3-1-2-4-12/h5-9,12H,1-4,10H2,(H,20,22)(H,21,23)

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Potential Energy
Epot(MMFF94)=83.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.813 g/mol  logS: -3.84976  SlogP: 3.8797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400635  Sterimol/B1: 2.51037  Sterimol/B2: 2.85153  Sterimol/B3: 4.04626
  Sterimol/B4: 8.90954  Sterimol/L: 16.5359 
 
 Surface and Volume Properties
  Accessible surface: 609.963  Positive charged surface: 388.349  Negative charged surface: 221.615  Volume: 321.625
  Hydrophobic surface: 495.919  Hydrophilic surface: 114.044
 
 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: no related molecules available.