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NCID-ZINC05809254

 MMsINC code: MMs02499112
Type: Neutral
Formula: C21H20O9
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(O)=O)=C1CO)c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H20O9/c1-25-15-4-10(5-16(26-2)20(15)27-3)18-11-6-13-14(29-9-28-13)7-12(11)30-17(8-22)19(18)21(23)24/h4-7,18,22H,8-9H2,1-3H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.382 g/mol  logS: -4.0623  SlogP: 2.2964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362476  Sterimol/B1: 2.14102  Sterimol/B2: 3.83623  Sterimol/B3: 8.62771
  Sterimol/B4: 8.68401  Sterimol/L: 14.3031 
 
 Surface and Volume Properties
  Accessible surface: 648.112  Positive charged surface: 492.461  Negative charged surface: 155.651  Volume: 362.125
  Hydrophobic surface: 436.974  Hydrophilic surface: 211.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02499113
NCID-ZINC05809254