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CHEMBRIDGE-ZINC02931618

 MMsINC code: MMs00742052
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CCCN1CCCCC1)c1c(OC)cccc1OC
InChI:   InChI=1/C16H25NO3/c1-18-14-8-6-9-15(19-2)16(14)20-13-7-12-17-10-4-3-5-11-17/h6,8-9H,3-5,7,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.38983  SlogP: 2.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045442  Sterimol/B1: 2.31862  Sterimol/B2: 3.30012  Sterimol/B3: 3.5634
  Sterimol/B4: 9.49512  Sterimol/L: 16.4413 
 
 Surface and Volume Properties
  Accessible surface: 572.7  Positive charged surface: 480.652  Negative charged surface: 92.0482  Volume: 294.25
  Hydrophobic surface: 554.769  Hydrophilic surface: 17.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00742053
CHEMBRIDGE-ZINC02931618