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NCID-ZINC04879632

 MMsINC code: MMs02411951
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/h5-12,18-20H,4,13H2,1-3H3,(H,28,31)/t18-,19-,20+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.493 g/mol  logS: -5.06626  SlogP: 0.961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306226  Sterimol/B1: 2.21628  Sterimol/B2: 2.31099  Sterimol/B3: 8.18171
  Sterimol/B4: 10.1862  Sterimol/L: 14.5929 
 
 Surface and Volume Properties
  Accessible surface: 743.816  Positive charged surface: 492.643  Negative charged surface: 251.173  Volume: 462.125
  Hydrophobic surface: 546.883  Hydrophilic surface: 196.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02411950
NCID-ZINC04879632