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NIH-ZINC04019701

MMsINC code: MMs02527256

Type: Tautomer
Formula: C22H24N2O9
SMILES:   OC12C(C(N(C)C)C(=O)C(C(=O)N)=C1O)C(O)C1C(=C2O)C(=O)c2c(cccc2
O)C1(O)C
InChI:   InChI=1/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28-30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=177.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.439 g/mol  logS: -2.1871  SlogP: -0.9321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182897  Sterimol/B1: 2.40302  Sterimol/B2: 3.69357  Sterimol/B3: 5.91237
  Sterimol/B4: 6.96234  Sterimol/L: 15.5602 
 
 Surface and Volume Properties
  Accessible surface: 624.839  Positive charged surface: 414.863  Negative charged surface: 209.976  Volume: 384.25
  Hydrophobic surface: 288  Hydrophilic surface: 336.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Parent related molecule:


MMs02527253
NIH-ZINC04019701