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NCID-ZINC04879635

 MMsINC code: MMs02411955
Type: Tautomer
Formula: C27H25NO11
SMILES:   O1c2cc(ccc2OC1)C(C(OCC)=O)C1(NC(=O)c2ccccc2)C(C(OC)=O)C(O)=C
(C(OC)=O)C1=O
InChI:   InChI=1/C27H25NO11/c1-4-37-26(34)19(15-10-11-16-17(12-15)39-13-38-16)27(28-23(31)14-8-6-5-7-9-14)20(25(33)36-3)21(29)18(22(27)30)24(32)35-2/h5-12,19-20,29H,4,13H2,1-3H3,(H,28,31)/t19-,20-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.493 g/mol  logS: -5.16792  SlogP: 1.5878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.482583  Sterimol/B1: 2.53484  Sterimol/B2: 4.03866  Sterimol/B3: 9.39071
  Sterimol/B4: 9.76952  Sterimol/L: 16.437 
 
 Surface and Volume Properties
  Accessible surface: 746.842  Positive charged surface: 514.406  Negative charged surface: 232.436  Volume: 465.5
  Hydrophobic surface: 542.099  Hydrophilic surface: 204.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02411953
NCID-ZINC04879635