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NCID-ZINC05438342

 MMsINC code: MMs02462468
Type: Neutral
Formula: C27H22O9
SMILES:   O(CC(=O)C1(O)CC(O)c2c(C1)c(O)c1c(C(=O)c3c(cccc3OC)C1=O)c2O)c
1ccccc1
InChI:   InChI=1/C27H22O9/c1-35-17-9-5-8-14-20(17)26(33)22-21(23(14)30)24(31)15-10-27(34,11-16(28)19(15)25(22)32)18(29)12-36-13-6-3-2-4-7-13/h2-9,16,28,31-32,34H,10-12H2,1H3/t16-,27+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.464 g/mol  logS: -5.34167  SlogP: 2.33607  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.028224  Sterimol/B1: 3.33149  Sterimol/B2: 4.21053  Sterimol/B3: 4.97535
  Sterimol/B4: 6.23927  Sterimol/L: 22.1473 
 
 Surface and Volume Properties
  Accessible surface: 734.309  Positive charged surface: 476.747  Negative charged surface: 257.562  Volume: 424.75
  Hydrophobic surface: 510.027  Hydrophilic surface: 224.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.