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CHEMBRIDGE-ZINC04907310

 MMsINC code: MMs00810595
Type: Ionized
Formula: C16H26NO3+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc(OCC)ccc1)C
InChI:   InChI=1/C16H25NO3/c1-4-18-15-6-5-7-16(10-15)19-9-8-17-11-13(2)20-14(3)12-17/h5-7,10,13-14H,4,8-9,11-12H2,1-3H3/p+1/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.63225  SlogP: 1.1562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105457  Sterimol/B1: 2.25846  Sterimol/B2: 4.41698  Sterimol/B3: 4.44916
  Sterimol/B4: 7.39842  Sterimol/L: 16.3184 
 
 Surface and Volume Properties
  Accessible surface: 587.79  Positive charged surface: 448.61  Negative charged surface: 139.18  Volume: 300.375
  Hydrophobic surface: 494.703  Hydrophilic surface: 93.087
 
 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:


MMs00810594
CHEMBRIDGE-ZINC04907310