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CHEMBRIDGE-ZINC02932172

MMsINC code: MMs00742212

Type: Ionized
Formula: C16H26NO2+
SMILES:   O(CCC[NH+]1CCCCC1)c1ccccc1OCC
InChI:   InChI=1/C16H25NO2/c1-2-18-15-9-4-5-10-16(15)19-14-8-13-17-11-6-3-7-12-17/h4-5,9-10H,2-3,6-8,11-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.8732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.389 g/mol  logS: -2.64227  SlogP: 1.923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376602  Sterimol/B1: 2.23302  Sterimol/B2: 3.01747  Sterimol/B3: 3.60332
  Sterimol/B4: 8.97567  Sterimol/L: 16.1745 
 
 Surface and Volume Properties
  Accessible surface: 572.711  Positive charged surface: 454.003  Negative charged surface: 118.708  Volume: 291.25
  Hydrophobic surface: 521.806  Hydrophilic surface: 50.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs00742211
CHEMBRIDGE-ZINC02932172