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INDOFINE-ZINC04098166

 MMsINC code: MMs02091755
Type: Neutral
Formula: C15H16O6
SMILES:   O1C2C3OC(=O)C45OC4CC(O)(C(C2C(C)=C)C1=O)C35C
InChI:   InChI=1/C15H16O6/c1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h6-10,18H,1,4H2,2-3H3/t6-,7+,8-,9-,10-,13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=518.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.287 g/mol  logS: -2.22409  SlogP: -0.062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.451421  Sterimol/B1: 3.99243  Sterimol/B2: 4.34081  Sterimol/B3: 4.3677
  Sterimol/B4: 4.68328  Sterimol/L: 10.69 
 
 Surface and Volume Properties
  Accessible surface: 411.259  Positive charged surface: 241.741  Negative charged surface: 169.518  Volume: 240
  Hydrophobic surface: 233.66  Hydrophilic surface: 177.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.