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NCID-ZINC04879632

 MMsINC code: MMs02411952
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.399 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: 0.559194  Sterimol/B1: 2.35723  Sterimol/B2: 4.94724  Sterimol/B3: 7.61184
  Sterimol/B4: 10.774  Sterimol/L: 13.9392 
 
 Surface and Volume Properties
  Accessible surface: 739.176  Positive charged surface: 496.144  Negative charged surface: 243.032  Volume: 468.875
  Hydrophobic surface: 531.45  Hydrophilic surface: 207.726
 
 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:


MMs02411950
NCID-ZINC04879632