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PUBCHEM-ZINC02932842

 MMsINC code: MMs02961926
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CCC[NH+]1CCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C15H23NO3/c1-17-13-7-5-8-14(18-2)15(13)19-12-6-11-16-9-3-4-10-16/h5,7-8H,3-4,6,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.361 g/mol  logS: -2.16367  SlogP: 1.1514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415807  Sterimol/B1: 2.44565  Sterimol/B2: 2.70942  Sterimol/B3: 3.55808
  Sterimol/B4: 8.78462  Sterimol/L: 15.4319 
 
 Surface and Volume Properties
  Accessible surface: 551.159  Positive charged surface: 470.552  Negative charged surface: 80.6066  Volume: 281.125
  Hydrophobic surface: 512.467  Hydrophilic surface: 38.692
 
 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:


MMs02961925
PUBCHEM-ZINC02932842