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CHEMBRIDGE-ZINC04841748

 MMsINC code: MMs00798990
Type: Ionized
Formula: C16H24NO3+
SMILES:   O1C(C[NH+](CC1C)CCOc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C16H23NO3/c1-12-10-17(11-13(2)20-12)8-9-19-16-6-4-15(5-7-16)14(3)18/h4-7,12-13H,8-11H2,1-3H3/p+1/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -2.56693  SlogP: 0.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936595  Sterimol/B1: 2.32984  Sterimol/B2: 2.39128  Sterimol/B3: 5.65885
  Sterimol/B4: 6.00488  Sterimol/L: 17.1839 
 
 Surface and Volume Properties
  Accessible surface: 548.765  Positive charged surface: 392.962  Negative charged surface: 155.803  Volume: 291.625
  Hydrophobic surface: 441.89  Hydrophilic surface: 106.875
 
 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:


MMs00798989
CHEMBRIDGE-ZINC04841748