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PUBCHEM-ZINC05060689

 MMsINC code: MMs03195044
Type: Neutral
Formula: C17H24N2O4
SMILES:   O(C)c1cc(ccc1OC)/C(=N\OC(=O)CCC1CCCC1)/N
InChI:   InChI=1/C17H24N2O4/c1-21-14-9-8-13(11-15(14)22-2)17(18)19-23-16(20)10-7-12-5-3-4-6-12/h8-9,11-12H,3-7,10H2,1-2H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.389 g/mol  logS: -4.94428  SlogP: 2.8377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191604  Sterimol/B1: 1.969  Sterimol/B2: 3.22113  Sterimol/B3: 3.39911
  Sterimol/B4: 7.56342  Sterimol/L: 19.1065 
 
 Surface and Volume Properties
  Accessible surface: 624.285  Positive charged surface: 485.18  Negative charged surface: 139.105  Volume: 315.25
  Hydrophobic surface: 501.801  Hydrophilic surface: 122.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.