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CHEMBRIDGE-ZINC04842039

 MMsINC code: MMs00799305
Type: Ionized
Formula: C17H28NO3+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc(OC(C)C)ccc1)C
InChI:   InChI=1/C17H27NO3/c1-13(2)20-17-7-5-6-16(10-17)19-9-8-18-11-14(3)21-15(4)12-18/h5-7,10,13-15H,8-9,11-12H2,1-4H3/p+1/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.95946  SlogP: 1.5447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100178  Sterimol/B1: 2.18879  Sterimol/B2: 3.54563  Sterimol/B3: 6.06835
  Sterimol/B4: 6.07093  Sterimol/L: 16.3622 
 
 Surface and Volume Properties
  Accessible surface: 601.069  Positive charged surface: 454.032  Negative charged surface: 147.037  Volume: 316
  Hydrophobic surface: 492.534  Hydrophilic surface: 108.535
 
 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:


MMs00799304
CHEMBRIDGE-ZINC04842039