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ENAMINE-ZINC02642701

 MMsINC code: MMs01269872
Type: Neutral
Formula: C16H26NO3+
SMILES:   O1CCCC1COCC(O)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C16H25NO3/c18-15(12-19-13-16-7-4-10-20-16)11-17-9-8-14-5-2-1-3-6-14/h1-3,5-6,15-18H,4,7-13H2/p+1/t15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -1.79758  SlogP: 0.34897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312056  Sterimol/B1: 2.34242  Sterimol/B2: 3.48461  Sterimol/B3: 3.89961
  Sterimol/B4: 4.93785  Sterimol/L: 19.5434 
 
 Surface and Volume Properties
  Accessible surface: 592.316  Positive charged surface: 458.523  Negative charged surface: 133.793  Volume: 295.25
  Hydrophobic surface: 517.783  Hydrophilic surface: 74.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs01269873
ENAMINE-ZINC02642701