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ENAMINE-ZINC06939297

 MMsINC code: MMs01714473
Type: Neutral
Formula: C19H31NO5
SMILES:   O1CCCC1COCC(O)CN(Cc1cc(OC)c(OCC)cc1)C
InChI:   InChI=1/C19H31NO5/c1-4-24-18-8-7-15(10-19(18)22-3)11-20(2)12-16(21)13-23-14-17-6-5-9-25-17/h7-8,10,16-17,21H,4-6,9,11-14H2,1-3H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.459 g/mol  logS: -2.31942  SlogP: 2.3486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293778  Sterimol/B1: 2.56474  Sterimol/B2: 3.35733  Sterimol/B3: 3.60865
  Sterimol/B4: 8.33849  Sterimol/L: 20.1186 
 
 Surface and Volume Properties
  Accessible surface: 696.466  Positive charged surface: 572.547  Negative charged surface: 123.919  Volume: 362.375
  Hydrophobic surface: 593.209  Hydrophilic surface: 103.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01714474
ENAMINE-ZINC06939297