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NCID-ZINC05544652

 MMsINC code: MMs02473330
Type: Neutral
Formula: C25H26O10
SMILES:   O1c2cc(C(C(C(=O)C)C(=O)C)c3cc(OC)c(OC(=O)C)c(OC)c3)c(OC(=O)C
)cc2OC1
InChI:   InChI=1/C25H26O10/c1-12(26)23(13(2)27)24(16-7-21(30-5)25(35-15(4)29)22(8-16)31-6)17-9-19-20(33-11-32-19)10-18(17)34-14(3)28/h7-10,23-24H,11H2,1-6H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.473 g/mol  logS: -4.25917  SlogP: 3.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326604  Sterimol/B1: 2.48129  Sterimol/B2: 5.63123  Sterimol/B3: 7.12519
  Sterimol/B4: 8.37995  Sterimol/L: 15.3908 
 
 Surface and Volume Properties
  Accessible surface: 706.286  Positive charged surface: 462.876  Negative charged surface: 243.41  Volume: 435.625
  Hydrophobic surface: 521.249  Hydrophilic surface: 185.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02473331
NCID-ZINC05544652


MMs02473332
NCID-ZINC05544652