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NCID-ZINC05004358

 MMsINC code: MMs02426589
Type: Neutral
Formula: C15H18O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1O)\C=C/C(O)=O
InChI:   InChI=1/C15H18O9/c16-6-10-12(20)13(21)14(22)15(24-10)23-9-3-1-7(5-8(9)17)2-4-11(18)19/h1-5,10,12-17,20-22H,6H2,(H,18,19)/b4-2-/t10-,12+,13+,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.3 g/mol  logS: -0.91058  SlogP: -1.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141449  Sterimol/B1: 3.6062  Sterimol/B2: 4.71495  Sterimol/B3: 4.73247
  Sterimol/B4: 5.54227  Sterimol/L: 14.6187 
 
 Surface and Volume Properties
  Accessible surface: 552.778  Positive charged surface: 382.129  Negative charged surface: 170.649  Volume: 287.625
  Hydrophobic surface: 253.064  Hydrophilic surface: 299.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.