MMsINC Database Search


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MMsINC code: MMs02455864

Type: Neutral
Formula: C₁₉H₂₀O₆

SMILES:

O(C)c1c(C(=O)\C=C/c2ccc(OC)cc2)c(O)cc(OC)c1OC

InChI:

InChI=1/C19H20O6/c1-22-13-8-5-12(6-9-13)7-10-14(20)17-15(21)11-16(23-2)18(24-3)19(17)25-4/h5-11,21H,1-4H3/b10-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.748 kcal/mol

Physical Properties
Molecular Weight: 344.363 g/mol	logS: -3.80308	SlogP: 3.3227	Reactive groups: 1

Topological Properties
Globularity: 0.070302	Sterimol/B1: 2.53047	Sterimol/B2: 3.3585	Sterimol/B3: 4.97684
Sterimol/B4: 7.67286	Sterimol/L: 16.5071

Surface and Volume Properties
Accessible surface: 599.426	Positive charged surface: 472.721	Negative charged surface: 126.705	Volume: 325
Hydrophobic surface: 535.192	Hydrophilic surface: 64.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.