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NCID-ZINC05812456

 MMsINC code: MMs02501582
Type: Neutral
Formula: C28H28O9
SMILES:   Oc1c(cc(cc1C)C(c1cc(C(OC)=O)c(O)c(c1)C)c1cc(C(OC)=O)c(O)c(c1
)C)C(OC)=O
InChI:   InChI=1/C28H28O9/c1-13-7-16(10-19(23(13)29)26(32)35-4)22(17-8-14(2)24(30)20(11-17)27(33)36-5)18-9-15(3)25(31)21(12-18)28(34)37-6/h7-12,22,29-31H,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.523 g/mol  logS: -5.68447  SlogP: 4.26866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.517718  Sterimol/B1: 2.18228  Sterimol/B2: 4.08645  Sterimol/B3: 7.14384
  Sterimol/B4: 11.3191  Sterimol/L: 15.2466 
 
 Surface and Volume Properties
  Accessible surface: 798.056  Positive charged surface: 588.845  Negative charged surface: 209.21  Volume: 469.5
  Hydrophobic surface: 595.269  Hydrophilic surface: 202.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.