MMsINC Database Search


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MMsINC code: MMs02626926

Type: Neutral
Formula: C₁₈H₂₂O₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CCc1ccc(OC)c(O)c1O

InChI:

InChI=1/C18H22O6/c1-21-13-8-7-12(16(19)17(13)20)6-5-11-9-14(22-2)18(24-4)15(10-11)23-3/h7-10,19-20H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.235 kcal/mol

Physical Properties
Molecular Weight: 334.368 g/mol	logS: -3.04035	SlogP: 2.91734	Reactive groups: 0

Topological Properties
Globularity: 0.0250389	Sterimol/B1: 2.27389	Sterimol/B2: 3.19259	Sterimol/B3: 5.0487
Sterimol/B4: 6.80393	Sterimol/L: 18.4725

Surface and Volume Properties
Accessible surface: 610.826	Positive charged surface: 495.246	Negative charged surface: 115.579	Volume: 319.75
Hydrophobic surface: 498.453	Hydrophilic surface: 112.373

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

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.