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ENAMINE-ZINC03250463

 MMsINC code: MMs01330388
Type: Neutral
Formula: C17H17ClN2O3
SMILES:   Clc1ncccc1C(OC(C(=O)Nc1ccc(cc1)CC)C)=O
InChI:   InChI=1/C17H17ClN2O3/c1-3-12-6-8-13(9-7-12)20-16(21)11(2)23-17(22)14-5-4-10-19-15(14)18/h4-11H,3H2,1-2H3,(H,20,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.787 g/mol  logS: -4.8668  SlogP: 3.48137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361788  Sterimol/B1: 3.22955  Sterimol/B2: 3.42599  Sterimol/B3: 4.16506
  Sterimol/B4: 6.03962  Sterimol/L: 18.4576 
 
 Surface and Volume Properties
  Accessible surface: 593.956  Positive charged surface: 339.618  Negative charged surface: 254.338  Volume: 307.125
  Hydrophobic surface: 469.926  Hydrophilic surface: 124.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.