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CHEMBRIDGE-ZINC04705117

 MMsINC code: MMs00779099
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CC=C)c1c(cccc1OCC)C[NH2+]CCCO
InChI:   InChI=1/C15H23NO3/c1-3-11-19-15-13(12-16-9-6-10-17)7-5-8-14(15)18-4-2/h3,5,7-8,16-17H,1,4,6,9-12H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.02442  SlogP: 1.3623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129828  Sterimol/B1: 2.43632  Sterimol/B2: 2.50991  Sterimol/B3: 5.91472
  Sterimol/B4: 7.44966  Sterimol/L: 15.0999 
 
 Surface and Volume Properties
  Accessible surface: 548.306  Positive charged surface: 408.039  Negative charged surface: 140.266  Volume: 284.5
  Hydrophobic surface: 404.071  Hydrophilic surface: 144.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00779098
CHEMBRIDGE-ZINC04705117