MMsINC Database Search


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MMsINC code: MMs03007266

Type: Neutral
Formula: C₁₉H₂₂O₆

SMILES:

O1c2c(CC(O)C1c1cc(OC)c(OC)cc1)c(OC)cc(OC)c2

InChI:

InChI=1/C19H22O6/c1-21-12-8-16(23-3)13-10-14(20)19(25-17(13)9-12)11-5-6-15(22-2)18(7-11)24-4/h5-9,14,19-20H,10H2,1-4H3/t14-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.108 kcal/mol

Physical Properties
Molecular Weight: 346.379 g/mol	logS: -3.38601	SlogP: 2.85357	Reactive groups: 0

Topological Properties
Globularity: 0.0785326	Sterimol/B1: 2.33878	Sterimol/B2: 2.50369	Sterimol/B3: 5.25733
Sterimol/B4: 6.73643	Sterimol/L: 16.7882

Surface and Volume Properties
Accessible surface: 613.719	Positive charged surface: 503.919	Negative charged surface: 109.8	Volume: 327.625
Hydrophobic surface: 538.041	Hydrophilic surface: 75.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.