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CHEMBRIDGE-ZINC02903190

 MMsINC code: MMs00739659
Type: Ionized
Formula: C16H26Cl2NO+
SMILES:   Clc1c(OCCCCCC[NH2+]CCCC)cccc1Cl
InChI:   InChI=1/C16H25Cl2NO/c1-2-3-11-19-12-6-4-5-7-13-20-15-10-8-9-14(17)16(15)18/h8-10,19H,2-7,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.296 g/mol  logS: -4.49767  SlogP: 4.2961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112613  Sterimol/B1: 2.37473  Sterimol/B2: 2.39385  Sterimol/B3: 3.47402
  Sterimol/B4: 5.58403  Sterimol/L: 23.0998 
 
 Surface and Volume Properties
  Accessible surface: 652.073  Positive charged surface: 434.086  Negative charged surface: 217.987  Volume: 323.375
  Hydrophobic surface: 596.031  Hydrophilic surface: 56.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs00739658
CHEMBRIDGE-ZINC02903190