MMsINC Database Search


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MMsINC code: MMs00083130

Type: Neutral
Formula: C₁₆H₁₄O₆

SMILES:

O1CC2(O)C(c3cc(O)c(O)cc3C2)c2c1c(O)c(O)cc2

InChI:

InChI=1/C16H14O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,13,17-21H,5-6H2/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.891 kcal/mol

Physical Properties
Molecular Weight: 302.282 g/mol	logS: -1.79512	SlogP: 1.32047	Reactive groups: 0

Topological Properties
Globularity: 0.0639625	Sterimol/B1: 3.1192	Sterimol/B2: 3.16811	Sterimol/B3: 3.63246
Sterimol/B4: 6.54363	Sterimol/L: 13.676

Surface and Volume Properties
Accessible surface: 483.943	Positive charged surface: 317.552	Negative charged surface: 166.391	Volume: 257.375
Hydrophobic surface: 251.02	Hydrophilic surface: 232.923

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.