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CHEMBRIDGE-ZINC04105118

 MMsINC code: MMs00761703
Type: Ionized
Formula: C10H14Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCC[NH+](C)C
InChI:   InChI=1/C10H13Cl2NO/c1-13(2)5-6-14-10-4-3-8(11)7-9(10)12/h3-4,7H,5-6H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.134 g/mol  logS: -2.77734  SlogP: 1.5167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918164  Sterimol/B1: 2.11604  Sterimol/B2: 3.46903  Sterimol/B3: 4.56406
  Sterimol/B4: 4.85654  Sterimol/L: 13.551 
 
 Surface and Volume Properties
  Accessible surface: 430.255  Positive charged surface: 262.824  Negative charged surface: 167.431  Volume: 218.375
  Hydrophobic surface: 378.809  Hydrophilic surface: 51.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00761702
CHEMBRIDGE-ZINC04105118