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CHEMBRIDGE-ZINC04907314

 MMsINC code: MMs00810599
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2487 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: 0.0974618  Sterimol/B1: 2.19578  Sterimol/B2: 3.46781  Sterimol/B3: 4.7709
  Sterimol/B4: 7.3879  Sterimol/L: 16.3603 
 
 Surface and Volume Properties
  Accessible surface: 568.775  Positive charged surface: 437.209  Negative charged surface: 131.566  Volume: 298.5
  Hydrophobic surface: 478.973  Hydrophilic surface: 89.802
 
 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:


MMs00810598
CHEMBRIDGE-ZINC04907314