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NCID-ZINC04758772

 MMsINC code: MMs02400950
Type: Neutral
Formula: C27H30O9
SMILES:   O1CCCCC1OC1C2C(C(c3c1cc1OCOc1c3)c1cc(OC)c(OC)c(OC)c1)C(OC2)=
O
InChI:   InChI=1/C27H30O9/c1-29-20-8-14(9-21(30-2)26(20)31-3)23-15-10-18-19(35-13-34-18)11-16(15)25(17-12-33-27(28)24(17)23)36-22-6-4-5-7-32-22/h8-11,17,22-25H,4-7,12-13H2,1-3H3/t17-,22+,23-,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.528 g/mol  logS: -4.60099  SlogP: 4.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262798  Sterimol/B1: 2.86863  Sterimol/B2: 5.86713  Sterimol/B3: 7.26158
  Sterimol/B4: 7.83833  Sterimol/L: 16.7351 
 
 Surface and Volume Properties
  Accessible surface: 737.274  Positive charged surface: 604.852  Negative charged surface: 132.421  Volume: 453.125
  Hydrophobic surface: 606.443  Hydrophilic surface: 130.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.