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ASINEX-ZINC04942954

 MMsINC code: MMs00407401
Type: Ionized
Formula: C17H24ClN2O3+
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CCNCC(O)C
InChI:   InChI=1/C17H23ClN2O3/c1-12(21)10-19-7-8-20-11-14-4-6-16(23-14)13-3-5-17(22-2)15(18)9-13/h3-6,9,12,19-21H,7-8,10-11H2,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.843 g/mol  logS: -3.92402  SlogP: 1.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292304  Sterimol/B1: 2.62044  Sterimol/B2: 3.77268  Sterimol/B3: 4.04179
  Sterimol/B4: 8.50923  Sterimol/L: 19.6413 
 
 Surface and Volume Properties
  Accessible surface: 659.414  Positive charged surface: 453.876  Negative charged surface: 205.538  Volume: 333.625
  Hydrophobic surface: 543.961  Hydrophilic surface: 115.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00407400
ASINEX-ZINC04942954