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SIAL-ZINC05297388

MMsINC code: MMs03928326

Type: Tautomer
Formula: C22H26N2O7
SMILES:   OC12C(C(N(C)C)C(=O)C(C(=O)N)=C1O)C(O)C1C(Cc3c(cccc3O)C1C)C2=
O
InChI:   InChI=1/C22H26N2O7/c1-8-9-5-4-6-12(25)10(9)7-11-13(8)17(26)15-16(24(2)3)18(27)14(21(23)30)20(29)22(15,31)19(11)28/h4-6,8,11,13,15-17,25-26,29,31H,7H2,1-3H3,(H2,23,30)/t8-,11-,13+,15-,16+,17-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=163.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.457 g/mol  logS: -2.58743  SlogP: -0.61463  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270415  Sterimol/B1: 2.16204  Sterimol/B2: 3.71532  Sterimol/B3: 5.48824
  Sterimol/B4: 8.02643  Sterimol/L: 14.1945 
 
 Surface and Volume Properties
  Accessible surface: 596.3  Positive charged surface: 406.808  Negative charged surface: 189.492  Volume: 376
  Hydrophobic surface: 319.476  Hydrophilic surface: 276.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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:


MMs03928323
SIAL-ZINC05297388