MMsINC Database Search


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MMsINC code: MMs02194649

Type: Neutral
Formula: C₁₉H₁₈O₆

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(c2oc(cc2)C(OC(C)C)=O)=C1C

InChI:

InChI=1/C19H18O6/c1-10(2)23-19(21)15-8-7-14(25-15)17-11(3)24-16-9-12(22-4)5-6-13(16)18(17)20/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0662 kcal/mol

Physical Properties
Molecular Weight: 342.347 g/mol	logS: -5.55646	SlogP: 3.8597	Reactive groups: 1

Topological Properties
Globularity: 0.0786243	Sterimol/B1: 2.25339	Sterimol/B2: 2.67007	Sterimol/B3: 5.99618
Sterimol/B4: 6.41774	Sterimol/L: 18.956

Surface and Volume Properties
Accessible surface: 612.737	Positive charged surface: 388.995	Negative charged surface: 223.742	Volume: 318.875
Hydrophobic surface: 487.007	Hydrophilic surface: 125.73

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.