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PUBCHEM-ZINC02694565

 MMsINC code: MMs02911013
Type: Ionized
Formula: C16H26NO3+
SMILES:   O1CC[NH+](CC1)CC(O)COC(CC)c1ccccc1
InChI:   InChI=1/C16H25NO3/c1-2-16(14-6-4-3-5-7-14)20-13-15(18)12-17-8-10-19-11-9-17/h3-7,15-16,18H,2,8-13H2,1H3/p+1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -1.9925  SlogP: 0.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103071  Sterimol/B1: 2.12946  Sterimol/B2: 3.69693  Sterimol/B3: 3.71781
  Sterimol/B4: 9.08265  Sterimol/L: 13.9215 
 
 Surface and Volume Properties
  Accessible surface: 564.448  Positive charged surface: 437.594  Negative charged surface: 126.854  Volume: 298.125
  Hydrophobic surface: 487.048  Hydrophilic surface: 77.4
 
 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:


MMs02911012
PUBCHEM-ZINC02694565