MMsINC Database Search


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MMsINC code: MMs02300009

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1CC(Cc2ccc(O)cc2)C(=O)c2c1cc(OC)c(OC)c2O

InChI:

InChI=1/C18H18O6/c1-22-14-8-13-15(17(21)18(14)23-2)16(20)11(9-24-13)7-10-3-5-12(19)6-4-10/h3-6,8,11,19,21H,7,9H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.674 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -2.85172	SlogP: 2.54897	Reactive groups: 0

Topological Properties
Globularity: 0.0888514	Sterimol/B1: 2.38432	Sterimol/B2: 4.52914	Sterimol/B3: 5.20332
Sterimol/B4: 6.45506	Sterimol/L: 15.4807

Surface and Volume Properties
Accessible surface: 557.438	Positive charged surface: 410.94	Negative charged surface: 146.498	Volume: 302
Hydrophobic surface: 425.972	Hydrophilic surface: 131.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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.