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PUBCHEM-ZINC03639141

 MMsINC code: MMs03030698
Type: Ionized
Formula: C14H22NO3+
SMILES:   O1c2c(OCC1)cccc2OCC[NH+](CC)CC
InChI:   InChI=1/C14H21NO3/c1-3-15(4-2)8-9-16-12-6-5-7-13-14(12)18-11-10-17-13/h5-7H,3-4,8-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.334 g/mol  logS: -2.21278  SlogP: 0.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188816  Sterimol/B1: 2.52626  Sterimol/B2: 4.58602  Sterimol/B3: 5.54663
  Sterimol/B4: 5.63328  Sterimol/L: 11.964 
 
 Surface and Volume Properties
  Accessible surface: 464.634  Positive charged surface: 356.639  Negative charged surface: 107.995  Volume: 260.625
  Hydrophobic surface: 393.778  Hydrophilic surface: 70.856
 
 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:


MMs03030697
PUBCHEM-ZINC03639141