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NCID-ZINC05385221

 MMsINC code: MMs02457207
Type: Neutral
Formula: C19H25NO5
SMILES:   O1C2\C=C(/CC\C=C(/C=O)\C(NC(=O)C(C)C)C(O)C2C(=C)C1=O)\C
InChI:   InChI=1/C19H25NO5/c1-10(2)18(23)20-16-13(9-21)7-5-6-11(3)8-14-15(17(16)22)12(4)19(24)25-14/h7-10,14-17,22H,4-6H2,1-3H3,(H,20,23)/b11-8+,13-7-/t14-,15-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=141.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.411 g/mol  logS: -2.71454  SlogP: 1.4513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.465919  Sterimol/B1: 2.07054  Sterimol/B2: 3.83463  Sterimol/B3: 7.88162
  Sterimol/B4: 8.12581  Sterimol/L: 11.8924 
 
 Surface and Volume Properties
  Accessible surface: 543.005  Positive charged surface: 342.812  Negative charged surface: 200.193  Volume: 330
  Hydrophobic surface: 317.221  Hydrophilic surface: 225.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.