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NCID-ZINC04777978

 MMsINC code: MMs02405182
Type: Neutral
Formula: C26H26O11
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2OC(=O)CCC(O)=O)c2cc(OC)c(OC)c(OC)c
2)C1=O
InChI:   InChI=1/C26H26O11/c1-31-18-6-12(7-19(32-2)25(18)33-3)22-13-8-16-17(36-11-35-16)9-14(13)24(15-10-34-26(30)23(15)22)37-21(29)5-4-20(27)28/h6-9,15,22-24H,4-5,10-11H2,1-3H3,(H,27,28)/t15-,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.483 g/mol  logS: -3.84868  SlogP: 2.9204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.210252  Sterimol/B1: 2.39578  Sterimol/B2: 3.56793  Sterimol/B3: 7.9288
  Sterimol/B4: 8.45718  Sterimol/L: 18.9812 
 
 Surface and Volume Properties
  Accessible surface: 743.362  Positive charged surface: 556.423  Negative charged surface: 186.939  Volume: 444.875
  Hydrophobic surface: 498.09  Hydrophilic surface: 245.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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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Ions/Tautomers related molecules


MMs02405183
NCID-ZINC04777978