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NCID-ZINC05733628

 MMsINC code: MMs02492190
Type: Neutral
Formula: C16H22O7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1cc(ccc1C(C)C)C
InChI:   InChI=1/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)/t11-,12+,13-,14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.345 g/mol  logS: -2.66052  SlogP: 0.38942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271633  Sterimol/B1: 1.969  Sterimol/B2: 3.65148  Sterimol/B3: 5.73057
  Sterimol/B4: 8.93332  Sterimol/L: 11.8308 
 
 Surface and Volume Properties
  Accessible surface: 550.146  Positive charged surface: 362.478  Negative charged surface: 187.668  Volume: 299.875
  Hydrophobic surface: 300.613  Hydrophilic surface: 249.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02492191
NCID-ZINC05733628