MMsINC Database Search


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MMsINC code: MMs00624777

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(Oc2ccccc2OCC)=C1C

InChI:

InChI=1/C19H18O5/c1-4-22-15-7-5-6-8-16(15)24-19-12(2)23-17-11-13(21-3)9-10-14(17)18(19)20/h5-11H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.961 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.03466	SlogP: 3.9795	Reactive groups: 1

Topological Properties
Globularity: 0.0987949	Sterimol/B1: 2.10178	Sterimol/B2: 3.12946	Sterimol/B3: 5.83123
Sterimol/B4: 7.39208	Sterimol/L: 18.3092

Surface and Volume Properties
Accessible surface: 586.102	Positive charged surface: 380.608	Negative charged surface: 205.494	Volume: 308.875
Hydrophobic surface: 516.727	Hydrophilic surface: 69.375

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.