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PUBCHEM-ZINC02002451

 MMsINC code: MMs02844247
Type: Ionized
Formula: C16H24NO3+
SMILES:   O1c2c(OC1(CCOCC[NH+]1CCCC1)C)cccc2
InChI:   InChI=1/C16H23NO3/c1-16(19-14-6-2-3-7-15(14)20-16)8-12-18-13-11-17-9-4-5-10-17/h2-3,6-7H,4-5,8-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.372 g/mol  logS: -2.78794  SlogP: 1.2594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778366  Sterimol/B1: 2.05733  Sterimol/B2: 3.29472  Sterimol/B3: 4.57119
  Sterimol/B4: 6.89261  Sterimol/L: 16.1801 
 
 Surface and Volume Properties
  Accessible surface: 556.284  Positive charged surface: 423.813  Negative charged surface: 132.471  Volume: 290
  Hydrophobic surface: 492.045  Hydrophilic surface: 64.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02844246
PUBCHEM-ZINC02002451