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PUBCHEM-ZINC05760439

 MMsINC code: MMs03373853
Type: Ionized
Formula: C13H20Cl2NO2+
SMILES:   Clc1c(OCC(O)CC[NH2+]C(C)C)cccc1Cl
InChI:   InChI=1/C13H19Cl2NO2/c1-9(2)16-7-6-10(17)8-18-12-5-3-4-11(14)13(12)15/h3-5,9-10,16-17H,6-8H2,1-2H3/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.214 g/mol  logS: -3.30004  SlogP: 2.095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273056  Sterimol/B1: 2.35297  Sterimol/B2: 2.97569  Sterimol/B3: 3.72033
  Sterimol/B4: 5.83469  Sterimol/L: 17.9213 
 
 Surface and Volume Properties
  Accessible surface: 549.946  Positive charged surface: 325.058  Negative charged surface: 224.888  Volume: 277.25
  Hydrophobic surface: 453.775  Hydrophilic surface: 96.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03373852
PUBCHEM-ZINC05760439