MMsINC Database Search


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MMsINC code: MMs01737647

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(ccc(OCC(=O)c3cc(OC)ccc3)c2)C(=CC1=O)C

InChI:

InChI=1/C19H16O5/c1-12-8-19(21)24-18-10-15(6-7-16(12)18)23-11-17(20)13-4-3-5-14(9-13)22-2/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.849 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.30141	SlogP: 3.2792	Reactive groups: 0

Topological Properties
Globularity: 0.00470254	Sterimol/B1: 2.19293	Sterimol/B2: 2.37783	Sterimol/B3: 2.37962
Sterimol/B4: 6.43415	Sterimol/L: 19.5302

Surface and Volume Properties
Accessible surface: 583.633	Positive charged surface: 340.384	Negative charged surface: 243.249	Volume: 304.125
Hydrophobic surface: 459.19	Hydrophilic surface: 124.443

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.