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PUBCHEM-ZINC06308581

 MMsINC code: MMs03669271
Type: Tautomer
Formula: C22H28N2O6
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/CC(O)=O)/CC(CC1=O)(C)C
InChI:   InChI=1/C22H28N2O6/c1-21(2)7-13(23-11-18(28)29)19(15(26)8-21)14(25)6-5-12-20-16(27)9-22(3,4)10-17(20)30-24-12/h19H,5-11H2,1-4H3,(H,28,29)/b23-13+/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=105.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.474 g/mol  logS: -3.84296  SlogP: 2.86224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0547609  Sterimol/B1: 3.69893  Sterimol/B2: 3.86291  Sterimol/B3: 4.44135
  Sterimol/B4: 6.8983  Sterimol/L: 17.8607 
 
 Surface and Volume Properties
  Accessible surface: 685.627  Positive charged surface: 418.064  Negative charged surface: 267.563  Volume: 387.875
  Hydrophobic surface: 407.65  Hydrophilic surface: 277.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03669270
PUBCHEM-ZINC06308581