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NCID-ZINC06040609

 MMsINC code: MMs02518920
Type: Neutral
Formula: C19H22O9
SMILES:   O(C(=O)C)C1C2CC(=O)CC3(O)C1(C1C(CC(=O)C1)C23C(OC)=O)C(OC)=O
InChI:   InChI=1/C19H22O9/c1-8(20)28-14-13-6-10(22)7-17(25)18(13,15(23)26-2)11-4-9(21)5-12(11)19(14,17)16(24)27-3/h11-14,25H,4-7H2,1-3H3/t11-,12+,13-,14+,17+,18+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.376 g/mol  logS: -0.89668  SlogP: -0.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.367698  Sterimol/B1: 2.44007  Sterimol/B2: 3.41235  Sterimol/B3: 5.88241
  Sterimol/B4: 8.22246  Sterimol/L: 14.0085 
 
 Surface and Volume Properties
  Accessible surface: 563.525  Positive charged surface: 388.842  Negative charged surface: 174.683  Volume: 333.375
  Hydrophobic surface: 393.174  Hydrophilic surface: 170.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.