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PUBCHEM-ZINC02981003

 MMsINC code: MMs02973193
Type: Neutral
Formula: C17H29NO3
SMILES:   O(CCOCCNCCCOC)c1c(cc(cc1C)C)C
InChI:   InChI=1/C17H29NO3/c1-14-12-15(2)17(16(3)13-14)21-11-10-20-9-7-18-6-5-8-19-4/h12-13,18H,5-11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.423 g/mol  logS: -2.48411  SlogP: 2.63336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290161  Sterimol/B1: 2.33688  Sterimol/B2: 3.15606  Sterimol/B3: 3.2219
  Sterimol/B4: 8.42198  Sterimol/L: 18.539 
 
 Surface and Volume Properties
  Accessible surface: 636.237  Positive charged surface: 511.484  Negative charged surface: 124.753  Volume: 324.75
  Hydrophobic surface: 613.834  Hydrophilic surface: 22.403
 
 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


MMs02973194
PUBCHEM-ZINC02981003