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IFLAB-ZINC01781099

 MMsINC code: MMs01985845
Type: Neutral
Formula: C18H21ClN2O2
SMILES:   Clc1cc(NC(=O)Nc2ccc(OCCCCC)cc2)ccc1
InChI:   InChI=1/C18H21ClN2O2/c1-2-3-4-12-23-17-10-8-15(9-11-17)20-18(22)21-16-7-5-6-14(19)13-16/h5-11,13H,2-4,12H2,1H3,(H2,20,21,22)

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Potential Energy
Epot(MMFF94)=61.2378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.831 g/mol  logS: -5.59614  SlogP: 5.553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184371  Sterimol/B1: 2.83285  Sterimol/B2: 3.89396  Sterimol/B3: 3.93293
  Sterimol/B4: 5.42928  Sterimol/L: 21.6691 
 
 Surface and Volume Properties
  Accessible surface: 634.853  Positive charged surface: 381.553  Negative charged surface: 253.3  Volume: 323.875
  Hydrophobic surface: 543.827  Hydrophilic surface: 91.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.