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CHEMBRIDGE-ZINC02823058

 MMsINC code: MMs00719665
Type: Ionized
Formula: C14H22Cl2NO+
SMILES:   Clc1c(OCCCC[NH2+]C(CC)C)cccc1Cl
InChI:   InChI=1/C14H21Cl2NO/c1-3-11(2)17-9-4-5-10-18-13-8-6-7-12(15)14(13)16/h6-8,11,17H,3-5,9-10H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.242 g/mol  logS: -3.90612  SlogP: 3.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031366  Sterimol/B1: 2.17765  Sterimol/B2: 2.5263  Sterimol/B3: 4.16068
  Sterimol/B4: 6.43522  Sterimol/L: 18.0431 
 
 Surface and Volume Properties
  Accessible surface: 573.351  Positive charged surface: 349.572  Negative charged surface: 223.778  Volume: 287.75
  Hydrophobic surface: 513.163  Hydrophilic surface: 60.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00719664
CHEMBRIDGE-ZINC02823058