MMsINC Database Search


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MMsINC code: MMs00624863

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1c2c(ccc(OC)c2)C(=O)C(c2cc(OC)c(OC)cc2)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.145 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -4.71658	SlogP: 3.7187	Reactive groups: 1

Topological Properties
Globularity: 0.0687315	Sterimol/B1: 2.45281	Sterimol/B2: 2.46446	Sterimol/B3: 5.27786
Sterimol/B4: 7.835	Sterimol/L: 18.6062

Surface and Volume Properties
Accessible surface: 575.904	Positive charged surface: 420.237	Negative charged surface: 155.667	Volume: 308.25
Hydrophobic surface: 517.266	Hydrophilic surface: 58.638

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