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CHEMDIV-ZINC06844450

 MMsINC code: MMs01046985
Type: Neutral
Formula: C19H21ClN2O4
SMILES:   Clc1cc(NC(=O)N2CC(Oc3c2cccc3)CC)c(OC)cc1OC
InChI:   InChI=1/C19H21ClN2O4/c1-4-12-11-22(15-7-5-6-8-16(15)26-12)19(23)21-14-9-13(20)17(24-2)10-18(14)25-3/h5-10,12H,4,11H2,1-3H3,(H,21,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=119.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.84 g/mol  logS: -4.70931  SlogP: 4.5667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191088  Sterimol/B1: 2.48302  Sterimol/B2: 2.52962  Sterimol/B3: 3.79686
  Sterimol/B4: 9.35098  Sterimol/L: 16.9089 
 
 Surface and Volume Properties
  Accessible surface: 627.677  Positive charged surface: 426.042  Negative charged surface: 201.635  Volume: 344.875
  Hydrophobic surface: 568.065  Hydrophilic surface: 59.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.