MMsINC Database Search


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MMsINC code: MMs02629439

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)C(C)c1cc(O)c(OC)cc1O

InChI:

InChI=1/C18H22O6/c1-10(12-8-14(20)15(21-2)9-13(12)19)11-6-16(22-3)18(24-5)17(7-11)23-4/h6-10,19-20H,1-5H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.946 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -3.18065	SlogP: 3.284	Reactive groups: 0

Topological Properties
Globularity: 0.147847	Sterimol/B1: 2.12139	Sterimol/B2: 5.62478	Sterimol/B3: 6.07046
Sterimol/B4: 6.4814	Sterimol/L: 15.9253

Surface and Volume Properties
Accessible surface: 584.815	Positive charged surface: 477.983	Negative charged surface: 106.831	Volume: 317.625
Hydrophobic surface: 454.102	Hydrophilic surface: 130.713

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.