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ASINEX-ZINC00454556

 MMsINC code: MMs00135444
Type: Neutral
Formula: C14H18ClNO3
SMILES:   Clc1ccc(OC(C(=O)NCC2OCCC2)C)cc1
InChI:   InChI=1/C14H18ClNO3/c1-10(19-12-6-4-11(15)5-7-12)14(17)16-9-13-3-2-8-18-13/h4-7,10,13H,2-3,8-9H2,1H3,(H,16,17)/t10-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.755 g/mol  logS: -3.36435  SlogP: 2.4025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431002  Sterimol/B1: 2.45614  Sterimol/B2: 2.55205  Sterimol/B3: 4.68835
  Sterimol/B4: 4.85056  Sterimol/L: 17.8821 
 
 Surface and Volume Properties
  Accessible surface: 539.561  Positive charged surface: 330.785  Negative charged surface: 208.776  Volume: 267
  Hydrophobic surface: 461.256  Hydrophilic surface: 78.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.