MMsINC Database Search


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MMsINC code: MMs02182732

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1COC(CC(OCC(=O)c2ccccc2)=O)C1c1ccccc1

InChI:

InChI=1/C19H18O5/c20-16(14-7-3-1-4-8-14)12-22-18(21)11-17-19(24-13-23-17)15-9-5-2-6-10-15/h1-10,17,19H,11-13H2/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8447 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -3.8874	SlogP: 3.0123	Reactive groups: 1

Topological Properties
Globularity: 0.064102	Sterimol/B1: 2.4557	Sterimol/B2: 3.32242	Sterimol/B3: 4.4691
Sterimol/B4: 7.97026	Sterimol/L: 17.9256

Surface and Volume Properties
Accessible surface: 596.777	Positive charged surface: 347.736	Negative charged surface: 249.041	Volume: 311.75
Hydrophobic surface: 478.361	Hydrophilic surface: 118.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.