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CHEMBRIDGE-ZINC03003396

 MMsINC code: MMs00751305
Type: Ionized
Formula: C11H16Cl2NO2+
SMILES:   Clc1cc(OCC[NH2+]CCOC)ccc1Cl
InChI:   InChI=1/C11H15Cl2NO2/c1-15-6-4-14-5-7-16-9-2-3-10(12)11(13)8-9/h2-3,8,14H,4-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.16 g/mol  logS: -2.78903  SlogP: 1.582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102439  Sterimol/B1: 2.35788  Sterimol/B2: 3.14425  Sterimol/B3: 4.65154
  Sterimol/B4: 5.94479  Sterimol/L: 15.4918 
 
 Surface and Volume Properties
  Accessible surface: 509.196  Positive charged surface: 330.399  Negative charged surface: 178.798  Volume: 243.75
  Hydrophobic surface: 474.209  Hydrophilic surface: 34.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00751304
CHEMBRIDGE-ZINC03003396