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ASINEX-ZINC04559956

 MMsINC code: MMs00352393
Type: Neutral
Formula: C15H19Cl2NO3
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N1CC(OC(C1)C)C)C
InChI:   InChI=1/C15H19Cl2NO3/c1-9-7-18(8-10(2)20-9)15(19)11(3)21-14-5-4-12(16)6-13(14)17/h4-6,9-11H,7-8H2,1-3H3/t9-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.227 g/mol  logS: -4.24353  SlogP: 3.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134824  Sterimol/B1: 2.287  Sterimol/B2: 3.71892  Sterimol/B3: 6.0496
  Sterimol/B4: 6.15157  Sterimol/L: 15.0188 
 
 Surface and Volume Properties
  Accessible surface: 555.492  Positive charged surface: 286.711  Negative charged surface: 268.781  Volume: 295.375
  Hydrophobic surface: 456.482  Hydrophilic surface: 99.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.