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PUBCHEM-ZINC05793312

 MMsINC code: MMs03388496
Type: Neutral
Formula: C16H25NO3
SMILES:   O1c2c(OCC1)cccc2OCCN(CCC)CCC
InChI:   InChI=1/C16H25NO3/c1-3-8-17(9-4-2)10-11-18-14-6-5-7-15-16(14)20-13-12-19-15/h5-7H,3-4,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.64071  SlogP: 2.9586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761446  Sterimol/B1: 2.36139  Sterimol/B2: 2.76832  Sterimol/B3: 4.90591
  Sterimol/B4: 7.67291  Sterimol/L: 14.1083 
 
 Surface and Volume Properties
  Accessible surface: 568.398  Positive charged surface: 441.804  Negative charged surface: 126.594  Volume: 292.5
  Hydrophobic surface: 500.663  Hydrophilic surface: 67.735
 
 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


MMs03388497
PUBCHEM-ZINC05793312