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NCID-ZINC01693020

 MMsINC code: MMs02324628
Type: Ionized
Formula: C17H24Cl2NO+
SMILES:   Clc1cc(ccc1Cl)C1(O)C2CCC(CC2)C1[NH2+]C(C)C
InChI:   InChI=1/C17H23Cl2NO/c1-10(2)20-16-11-3-5-12(6-4-11)17(16,21)13-7-8-14(18)15(19)9-13/h7-12,16,20-21H,3-6H2,1-2H3/p+1/t11-,12+,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.291 g/mol  logS: -4.27887  SlogP: 3.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.31979  Sterimol/B1: 2.10466  Sterimol/B2: 3.86419  Sterimol/B3: 4.37791
  Sterimol/B4: 8.80148  Sterimol/L: 12.5147 
 
 Surface and Volume Properties
  Accessible surface: 524.177  Positive charged surface: 301.98  Negative charged surface: 222.196  Volume: 316.75
  Hydrophobic surface: 457.72  Hydrophilic surface: 66.457
 
 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:


MMs02324627
NCID-ZINC01693020