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CHEMBRIDGE-ZINC04700205

 MMsINC code: MMs00777791
Type: Ionized
Formula: C12H20NO2+
SMILES:   O(CC)c1ccccc1C[NH2+]CCOC
InChI:   InChI=1/C12H19NO2/c1-3-15-12-7-5-4-6-11(12)10-13-8-9-14-2/h4-7,13H,3,8-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.297 g/mol  logS: -1.62122  SlogP: 1.0615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165713  Sterimol/B1: 2.5358  Sterimol/B2: 3.26084  Sterimol/B3: 4.65882
  Sterimol/B4: 8.10328  Sterimol/L: 13.0887 
 
 Surface and Volume Properties
  Accessible surface: 468.6  Positive charged surface: 374.694  Negative charged surface: 93.906  Volume: 230.375
  Hydrophobic surface: 421.397  Hydrophilic surface: 47.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00777790
CHEMBRIDGE-ZINC04700205