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CHEMBRIDGE-ZINC04869012

 MMsINC code: MMs00806882
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1C(C[NH+](CC1C)CCOc1ccccc1OCCC)C
InChI:   InChI=1/C17H27NO3/c1-4-10-19-16-7-5-6-8-17(16)20-11-9-18-12-14(2)21-15(3)13-18/h5-8,14-15H,4,9-13H2,1-3H3/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.83402  SlogP: 1.5463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361161  Sterimol/B1: 2.1597  Sterimol/B2: 3.60933  Sterimol/B3: 5.60271
  Sterimol/B4: 9.17558  Sterimol/L: 13.3074 
 
 Surface and Volume Properties
  Accessible surface: 529.338  Positive charged surface: 403.226  Negative charged surface: 126.112  Volume: 317.875
  Hydrophobic surface: 443.411  Hydrophilic surface: 85.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00806881
CHEMBRIDGE-ZINC04869012