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NCID-ZINC05497009

 MMsINC code: MMs02468245
Type: Neutral
Formula: C28H28O9
SMILES:   O1C(C(O)C(O)(C)C(O)C1C)c1c2c(c(OC)cc3-c4c(cc(cc4OC)C=C)C(Oc2
3)=O)c(O)cc1
InChI:   InChI=1/C28H28O9/c1-6-13-9-16-20(18(10-13)34-4)15-11-19(35-5)22-17(29)8-7-14(21(22)23(15)37-27(16)32)24-26(31)28(3,33)25(30)12(2)36-24/h6-12,24-26,29-31,33H,1H2,2-5H3/t12-,24-,25-,26+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=256.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.523 g/mol  logS: -7.71678  SlogP: 3.4333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084153  Sterimol/B1: 2.51395  Sterimol/B2: 4.8384  Sterimol/B3: 6.41487
  Sterimol/B4: 8.92541  Sterimol/L: 15.8547 
 
 Surface and Volume Properties
  Accessible surface: 712.967  Positive charged surface: 489.049  Negative charged surface: 202.101  Volume: 454.125
  Hydrophobic surface: 493.302  Hydrophilic surface: 219.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.