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CHEMBRIDGE-ZINC02822534

 MMsINC code: MMs00719339
Type: Neutral
Formula: C17H27NO3
SMILES:   O(CCCN1CC(CCC1)C)c1c(OC)cccc1OC
InChI:   InChI=1/C17H27NO3/c1-14-7-5-10-18(13-14)11-6-12-21-17-15(19-2)8-4-9-16(17)20-3/h4,8-9,14H,5-7,10-13H2,1-3H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.5916  SlogP: 3.2046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477144  Sterimol/B1: 2.27124  Sterimol/B2: 4.81983  Sterimol/B3: 4.83598
  Sterimol/B4: 6.97161  Sterimol/L: 17.1672 
 
 Surface and Volume Properties
  Accessible surface: 593.228  Positive charged surface: 494.367  Negative charged surface: 98.8614  Volume: 311.125
  Hydrophobic surface: 556.972  Hydrophilic surface: 36.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00719340
CHEMBRIDGE-ZINC02822534