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PUBCHEM-ZINC05133662

 MMsINC code: MMs03208580
Type: Neutral
Formula: C19H34N2O4
SMILES:   O=C1NCC(N1CCC(O)C1CCCCC1)CCCCCCC(O)=O
InChI:   InChI=1/C19H34N2O4/c22-17(15-8-4-3-5-9-15)12-13-21-16(14-20-19(21)25)10-6-1-2-7-11-18(23)24/h15-17,22H,1-14H2,(H,20,25)(H,23,24)/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=33.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.491 g/mol  logS: -3.33429  SlogP: 3.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044762  Sterimol/B1: 3.25723  Sterimol/B2: 3.43735  Sterimol/B3: 3.93986
  Sterimol/B4: 9.2012  Sterimol/L: 18.1648 
 
 Surface and Volume Properties
  Accessible surface: 667.186  Positive charged surface: 521.974  Negative charged surface: 145.212  Volume: 362.5
  Hydrophobic surface: 467.221  Hydrophilic surface: 199.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03208581
PUBCHEM-ZINC05133662