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PUBCHEM-ZINC04535757

MMsINC code: MMs03131087

Type: Neutral
Formula: C17H18O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)CC(O)=O
InChI:   InChI=1/C17H18O10/c18-6-11-14(22)15(23)16(24)17(27-11)25-8-1-2-9-7(3-12(19)20)4-13(21)26-10(9)5-8/h1-2,4-5,11,14-18,22-24H,3,6H2,(H,19,20)/t11-,14+,15+,16+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.321 g/mol  logS: -2.07078  SlogP: -1.3576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622436  Sterimol/B1: 2.8483  Sterimol/B2: 3.96066  Sterimol/B3: 4.66435
  Sterimol/B4: 5.5402  Sterimol/L: 15.3009 
 
 Surface and Volume Properties
  Accessible surface: 592.054  Positive charged surface: 394.293  Negative charged surface: 197.761  Volume: 316
  Hydrophobic surface: 268.886  Hydrophilic surface: 323.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1

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Ions/Tautomers related molecules


MMs03131088
PUBCHEM-ZINC04535757