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NCID-ZINC05437372

 MMsINC code: MMs02461967
Type: Neutral
Formula: C21H18O9
SMILES:   O(C)c1c2c(ccc1)C(=O)c1c(C2=O)c(O)c2c(CC(O)(CC2O)C(OC)=O)c1O
InChI:   InChI=1/C21H18O9/c1-29-11-5-3-4-8-13(11)19(26)15-14(16(8)23)17(24)9-6-21(28,20(27)30-2)7-10(22)12(9)18(15)25/h3-5,10,22,24-25,28H,6-7H2,1-2H3/t10-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.366 g/mol  logS: -3.57377  SlogP: 0.86097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0294224  Sterimol/B1: 3.03356  Sterimol/B2: 3.52447  Sterimol/B3: 3.55064
  Sterimol/B4: 6.83184  Sterimol/L: 18.1817 
 
 Surface and Volume Properties
  Accessible surface: 618.413  Positive charged surface: 448.856  Negative charged surface: 169.557  Volume: 350.625
  Hydrophobic surface: 389.872  Hydrophilic surface: 228.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules: no related molecules available.