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CHEMBRIDGE-ZINC03003812

 MMsINC code: MMs00751704
Type: Ionized
Formula: C12H18Cl2NO+
SMILES:   Clc1cc(OCC[NH2+]CCCC)ccc1Cl
InChI:   InChI=1/C12H17Cl2NO/c1-2-3-6-15-7-8-16-10-4-5-11(13)12(14)9-10/h4-5,9,15H,2-3,6-8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.188 g/mol  logS: -3.69059  SlogP: 2.7357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424426  Sterimol/B1: 3.00291  Sterimol/B2: 3.0334  Sterimol/B3: 3.64877
  Sterimol/B4: 5.73548  Sterimol/L: 17.0482 
 
 Surface and Volume Properties
  Accessible surface: 521.26  Positive charged surface: 317.366  Negative charged surface: 203.894  Volume: 253.75
  Hydrophobic surface: 466.715  Hydrophilic surface: 54.545
 
 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:


MMs00751703
CHEMBRIDGE-ZINC03003812