MMsINC Database Search


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MMsINC code: MMs02189390

Type: Neutral
Formula: C₁₉H₂₂O₅

SMILES:

O1CC(Cc2cc(OC)c(OC)cc2)C(O)c2c1cc(OC)cc2

InChI:

InChI=1/C19H22O5/c1-21-14-5-6-15-17(10-14)24-11-13(19(15)20)8-12-4-7-16(22-2)18(9-12)23-3/h4-7,9-10,13,19-20H,8,11H2,1-3H3/t13-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.323 kcal/mol

Physical Properties
Molecular Weight: 330.38 g/mol	logS: -3.41196	SlogP: 3.09257	Reactive groups: 0

Topological Properties
Globularity: 0.0773466	Sterimol/B1: 2.59968	Sterimol/B2: 3.75214	Sterimol/B3: 5.18162
Sterimol/B4: 5.62247	Sterimol/L: 18.1669

Surface and Volume Properties
Accessible surface: 590.311	Positive charged surface: 452.358	Negative charged surface: 137.952	Volume: 318.75
Hydrophobic surface: 517.624	Hydrophilic surface: 72.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.