MMsINC Database Search


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MMsINC code: MMs02286073

Type: Neutral
Formula: C₁₇H₁₈O₆

SMILES:

O1c2cc(ccc2OC1)C(O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C17H18O6/c1-19-14-7-11(8-15(20-2)17(14)21-3)16(18)10-4-5-12-13(6-10)23-9-22-12/h4-8,16,18H,9H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.001 kcal/mol

Physical Properties
Molecular Weight: 318.325 g/mol	logS: -3.03004	SlogP: 2.6183	Reactive groups: 0

Topological Properties
Globularity: 0.102918	Sterimol/B1: 2.37218	Sterimol/B2: 3.59233	Sterimol/B3: 4.44403
Sterimol/B4: 9.46566	Sterimol/L: 15.4655

Surface and Volume Properties
Accessible surface: 557.611	Positive charged surface: 426.085	Negative charged surface: 131.527	Volume: 293.375
Hydrophobic surface: 444.349	Hydrophilic surface: 113.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.