MMsINC Database Search


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MMsINC code: MMs02450786

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O1c2c(cc3OCOc3c2)C(C(C)C1O)c1cccc(OC)c1O

InChI:

InChI=1/C18H18O6/c1-9-16(10-4-3-5-12(21-2)17(10)19)11-6-14-15(23-8-22-14)7-13(11)24-18(9)20/h3-7,9,16,18-20H,8H2,1-2H3/t9-,16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.782 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -2.98685	SlogP: 2.6083	Reactive groups: 0

Topological Properties
Globularity: 0.148462	Sterimol/B1: 3.07195	Sterimol/B2: 3.54526	Sterimol/B3: 5.37192
Sterimol/B4: 8.55221	Sterimol/L: 14.0249

Surface and Volume Properties
Accessible surface: 532.626	Positive charged surface: 381.827	Negative charged surface: 150.799	Volume: 294
Hydrophobic surface: 356.273	Hydrophilic surface: 176.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.