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PUBCHEM-ZINC02980642

 MMsINC code: MMs02972986
Type: Neutral
Formula: C18H25NO3
SMILES:   O(CCOCCNCCCOC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C18H25NO3/c1-20-12-5-10-19-11-13-21-14-15-22-18-9-4-7-16-6-2-3-8-17(16)18/h2-4,6-9,19H,5,10-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.0114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -3.56713  SlogP: 2.8613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112516  Sterimol/B1: 2.30266  Sterimol/B2: 4.16966  Sterimol/B3: 5.80731
  Sterimol/B4: 7.89689  Sterimol/L: 17.6666 
 
 Surface and Volume Properties
  Accessible surface: 636.375  Positive charged surface: 491.805  Negative charged surface: 135.721  Volume: 320
  Hydrophobic surface: 606.009  Hydrophilic surface: 30.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02972987
PUBCHEM-ZINC02980642