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CHEMDIV-ZINC06843055

 MMsINC code: MMs01046821
Type: Neutral
Formula: C19H19ClN2O4
SMILES:   Clc1cc2N(CC(Oc2cc1)CC)C(=O)Nc1cc2OCCOc2cc1
InChI:   InChI=1/C19H19ClN2O4/c1-2-14-11-22(15-9-12(20)3-5-16(15)26-14)19(23)21-13-4-6-17-18(10-13)25-8-7-24-17/h3-6,9-10,14H,2,7-8,11H2,1H3,(H,21,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.824 g/mol  logS: -4.85815  SlogP: 4.3207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256196  Sterimol/B1: 2.44849  Sterimol/B2: 2.88493  Sterimol/B3: 3.76727
  Sterimol/B4: 10.4467  Sterimol/L: 16.8256 
 
 Surface and Volume Properties
  Accessible surface: 615.662  Positive charged surface: 390.434  Negative charged surface: 225.229  Volume: 333.5
  Hydrophobic surface: 537.49  Hydrophilic surface: 78.172
 
 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.