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PUBCHEM-ZINC03635324

 MMsINC code: MMs03029427
Type: Neutral
Formula: C16H25NO5
SMILES:   O1CCN(CC1)CCOCc1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C16H25NO5/c1-18-14-10-13(11-15(19-2)16(14)20-3)12-22-9-6-17-4-7-21-8-5-17/h10-11H,4-9,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.378 g/mol  logS: -1.84159  SlogP: 1.8276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105386  Sterimol/B1: 2.07482  Sterimol/B2: 3.5354  Sterimol/B3: 4.62122
  Sterimol/B4: 9.25642  Sterimol/L: 15.1991 
 
 Surface and Volume Properties
  Accessible surface: 598.431  Positive charged surface: 538.066  Negative charged surface: 60.3653  Volume: 310.25
  Hydrophobic surface: 554.777  Hydrophilic surface: 43.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs03029428
PUBCHEM-ZINC03635324