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IBS-ZINC05245279

 MMsINC code: MMs01933764
Type: Ionized
Formula: C17H22ClN2O3+
SMILES:   Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CC(O)C
InChI:   InChI=1/C17H21ClN2O3/c1-12(21)8-19-9-13-3-5-15(16(7-13)22-2)23-11-14-4-6-17(18)20-10-14/h3-7,10,12,19,21H,8-9,11H2,1-2H3/p+1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.827 g/mol  logS: -2.88173  SlogP: 2.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586017  Sterimol/B1: 2.62878  Sterimol/B2: 4.73712  Sterimol/B3: 4.96986
  Sterimol/B4: 4.98396  Sterimol/L: 20.2555 
 
 Surface and Volume Properties
  Accessible surface: 638.255  Positive charged surface: 435.75  Negative charged surface: 202.505  Volume: 324.625
  Hydrophobic surface: 517.647  Hydrophilic surface: 120.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01933763
IBS-ZINC05245279