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PUBCHEM-ZINC04657690

 MMsINC code: MMs03148463
Type: Ionized
Formula: C16H18Cl2NO+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]C(C(O)c1ccccc1)C
InChI:   InChI=1/C16H17Cl2NO/c1-11(16(20)13-5-3-2-4-6-13)19-10-12-7-8-14(17)15(18)9-12/h2-9,11,16,19-20H,10H2,1H3/p+1/t11-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.232 g/mol  logS: -4.46214  SlogP: 3.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149338  Sterimol/B1: 2.01671  Sterimol/B2: 3.24411  Sterimol/B3: 4.28994
  Sterimol/B4: 8.60071  Sterimol/L: 14.1653 
 
 Surface and Volume Properties
  Accessible surface: 558.35  Positive charged surface: 282.966  Negative charged surface: 275.385  Volume: 295.75
  Hydrophobic surface: 497.888  Hydrophilic surface: 60.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03148462
PUBCHEM-ZINC04657690