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PUBCHEM-ZINC06471093

 MMsINC code: MMs03751997
Type: Tautomer
Formula: C21H26N2O6
SMILES:   o1nc(c2c1CC(CC2=O)(C)C)CCC(=O)C1/C(=N/C(C(O)=O)C)/CCCC1=O
InChI:   InChI=1/C21H26N2O6/c1-11(20(27)28)22-12-5-4-6-14(24)18(12)15(25)8-7-13-19-16(26)9-21(2,3)10-17(19)29-23-13/h11,18H,4-10H2,1-3H3,(H,27,28)/b22-12+/t11-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=93.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.13973  SlogP: 2.61464  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554745  Sterimol/B1: 2.72784  Sterimol/B2: 2.77463  Sterimol/B3: 4.8773
  Sterimol/B4: 7.33571  Sterimol/L: 19.2971 
 
 Surface and Volume Properties
  Accessible surface: 666.014  Positive charged surface: 407.409  Negative charged surface: 258.606  Volume: 371.125
  Hydrophobic surface: 409.322  Hydrophilic surface: 256.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs03751996
PUBCHEM-ZINC06471093