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CHEMBRIDGE-ZINC04905815

 MMsINC code: MMs00810337
Type: Ionized
Formula: C14H20Cl2NO2+
SMILES:   Clc1cc(OCC[NH+]2CC(OC(C2)C)C)ccc1Cl
InChI:   InChI=1/C14H19Cl2NO2/c1-10-8-17(9-11(2)19-10)5-6-18-12-3-4-13(15)14(16)7-12/h3-4,7,10-11H,5-6,8-9H2,1-2H3/p+1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.225 g/mol  logS: -3.72324  SlogP: 2.0643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233429  Sterimol/B1: 2.12991  Sterimol/B2: 3.60975  Sterimol/B3: 5.1934
  Sterimol/B4: 6.83777  Sterimol/L: 14.3097 
 
 Surface and Volume Properties
  Accessible surface: 532.026  Positive charged surface: 315.817  Negative charged surface: 216.208  Volume: 284.375
  Hydrophobic surface: 465.87  Hydrophilic surface: 66.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00810336
CHEMBRIDGE-ZINC04905815