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PUBCHEM-ZINC06057672

 MMsINC code: MMs03517075
Type: Ionized
Formula: C15H20Cl2NO+
SMILES:   Clc1cc(ccc1Cl)C1[NH2+]CCC2(O)C1CCCC2
InChI:   InChI=1/C15H19Cl2NO/c16-12-5-4-10(9-13(12)17)14-11-3-1-2-6-15(11,19)7-8-18-14/h4-5,9,11,14,18-19H,1-3,6-8H2/p+1/t11-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.237 g/mol  logS: -4.06334  SlogP: 3.0184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208607  Sterimol/B1: 2.40737  Sterimol/B2: 4.5051  Sterimol/B3: 5.33482
  Sterimol/B4: 5.84752  Sterimol/L: 13.6047 
 
 Surface and Volume Properties
  Accessible surface: 491.29  Positive charged surface: 292.315  Negative charged surface: 198.975  Volume: 280.125
  Hydrophobic surface: 425.461  Hydrophilic surface: 65.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03517074
PUBCHEM-ZINC06057672