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ASINEX-ZINC00033131

 MMsINC code: MMs00060705
Type: Ionized
Formula: C15H18Cl2NO2+
SMILES:   Clc1cc(cc(Cl)c1)C(OC1CC2[NH+](C(C1)CC2)C)=O
InChI:   InChI=1/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3/p+1/t12-,13+,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.22 g/mol  logS: -4.21345  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775739  Sterimol/B1: 2.56726  Sterimol/B2: 4.25127  Sterimol/B3: 4.82151
  Sterimol/B4: 4.93618  Sterimol/L: 15.4907 
 
 Surface and Volume Properties
  Accessible surface: 529.832  Positive charged surface: 299.092  Negative charged surface: 230.74  Volume: 285
  Hydrophobic surface: 466.906  Hydrophilic surface: 62.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00060704
ASINEX-ZINC00033131