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ASINEX-ZINC04942945

 MMsINC code: MMs00407383
Type: Ionized
Formula: C17H23ClNO3+
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CCCOCC
InChI:   InChI=1/C17H22ClNO3/c1-3-21-10-4-9-19-12-14-6-8-16(22-14)13-5-7-17(20-2)15(18)11-13/h5-8,11,19H,3-4,9-10,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.828 g/mol  logS: -4.70403  SlogP: 3.365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324827  Sterimol/B1: 2.92713  Sterimol/B2: 3.18074  Sterimol/B3: 4.22426
  Sterimol/B4: 8.83952  Sterimol/L: 19.0411 
 
 Surface and Volume Properties
  Accessible surface: 645.766  Positive charged surface: 453.484  Negative charged surface: 192.282  Volume: 323
  Hydrophobic surface: 579.086  Hydrophilic surface: 66.68
 
 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:


MMs00407382
ASINEX-ZINC04942945