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CHEMBRIDGE-ZINC05023409

 MMsINC code: MMs00828278
Type: Ionized
Formula: C15H24NO3+
SMILES:   O(CC[NH+]1CCCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C15H23NO3/c1-17-13-7-6-8-14(18-2)15(13)19-12-11-16-9-4-3-5-10-16/h6-8H,3-5,9-12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4221 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: 0.085203  Sterimol/B1: 1.969  Sterimol/B2: 3.47417  Sterimol/B3: 3.51041
  Sterimol/B4: 8.19554  Sterimol/L: 13.3952 
 
 Surface and Volume Properties
  Accessible surface: 508.836  Positive charged surface: 435.963  Negative charged surface: 72.8733  Volume: 281
  Hydrophobic surface: 480.106  Hydrophilic surface: 28.73
 
 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:


MMs00828277
CHEMBRIDGE-ZINC05023409