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CHEMBRIDGE-ZINC04842765

 MMsINC code: MMs00800126
Type: Neutral
Formula: C19H29NO3
SMILES:   O1CCN(CC1)CCOCCOc1c(cc(cc1C)CC=C)C
InChI:   InChI=1/C19H29NO3/c1-4-5-18-14-16(2)19(17(3)15-18)23-13-12-22-11-8-20-6-9-21-10-7-20/h4,14-15H,1,5-13H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.445 g/mol  logS: -3.55982  SlogP: 2.75951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549121  Sterimol/B1: 3.33475  Sterimol/B2: 3.72646  Sterimol/B3: 3.7599
  Sterimol/B4: 6.42029  Sterimol/L: 17.6857 
 
 Surface and Volume Properties
  Accessible surface: 633.158  Positive charged surface: 496.127  Negative charged surface: 137.031  Volume: 342.875
  Hydrophobic surface: 564.912  Hydrophilic surface: 68.246
 
 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


MMs00800127
CHEMBRIDGE-ZINC04842765