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PUBCHEM-ZINC06007577

 MMsINC code: MMs03485835
Type: Ionized
Formula: C16H24NO3+
SMILES:   O1CCOc2c1cc(cc2)C(O)C([NH+]1CCCCC1)C
InChI:   InChI=1/C16H23NO3/c1-12(17-7-3-2-4-8-17)16(18)13-5-6-14-15(11-13)20-10-9-19-14/h5-6,11-12,16,18H,2-4,7-10H2,1H3/p+1/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -2.36036  SlogP: 1.044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752864  Sterimol/B1: 2.39148  Sterimol/B2: 2.78266  Sterimol/B3: 5.14688
  Sterimol/B4: 5.21005  Sterimol/L: 16.4742 
 
 Surface and Volume Properties
  Accessible surface: 520.83  Positive charged surface: 415.283  Negative charged surface: 105.547  Volume: 283.875
  Hydrophobic surface: 443.566  Hydrophilic surface: 77.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03485834
PUBCHEM-ZINC06007577