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PUBCHEM-ZINC06616805

 MMsINC code: MMs03822089
Type: Neutral
Formula: C20H34N2O5
SMILES:   O1C(=CC(CC1OCCCCO)C(C)C)C(=O)NCCCN1CCCC1=O
InChI:   InChI=1/C20H34N2O5/c1-15(2)16-13-17(27-19(14-16)26-12-4-3-11-23)20(25)21-8-6-10-22-9-5-7-18(22)24/h13,15-16,19,23H,3-12,14H2,1-2H3,(H,21,25)/t16-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=34.0146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.501 g/mol  logS: -2.85878  SlogP: 1.8067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405259  Sterimol/B1: 2.06386  Sterimol/B2: 3.06634  Sterimol/B3: 4.22097
  Sterimol/B4: 12.4022  Sterimol/L: 18.5261 
 
 Surface and Volume Properties
  Accessible surface: 739.223  Positive charged surface: 569.854  Negative charged surface: 169.369  Volume: 388.5
  Hydrophobic surface: 542.311  Hydrophilic surface: 196.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: no related molecules available.