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CHEMBRIDGE-ZINC04907148

 MMsINC code: MMs00810568
Type: Neutral
Formula: C14H19Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCCN1CC(OC(C1)C)C
InChI:   InChI=1/C14H19Cl2NO2/c1-10-8-17(9-11(2)19-10)5-6-18-14-4-3-12(15)7-13(14)16/h3-4,7,10-11H,5-6,8-9H2,1-2H3/t10-,11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.217 g/mol  logS: -3.74763  SlogP: 3.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133954  Sterimol/B1: 2.12915  Sterimol/B2: 2.75557  Sterimol/B3: 5.0595
  Sterimol/B4: 7.41729  Sterimol/L: 15.7526 
 
 Surface and Volume Properties
  Accessible surface: 546.438  Positive charged surface: 318.62  Negative charged surface: 227.817  Volume: 280
  Hydrophobic surface: 493.331  Hydrophilic surface: 53.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00810569
CHEMBRIDGE-ZINC04907148