MMsINC Database Search


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MMsINC code: MMs00624336

Type: Neutral
Formula: C₁₉H₁₈O₅

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1cc(OCC)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3905 kcal/mol

Physical Properties
Molecular Weight: 326.348 g/mol	logS: -5.05571	SlogP: 3.9795	Reactive groups: 1

Topological Properties
Globularity: 0.0443824	Sterimol/B1: 3.79304	Sterimol/B2: 3.99859	Sterimol/B3: 4.21101
Sterimol/B4: 5.23984	Sterimol/L: 19.4989

Surface and Volume Properties
Accessible surface: 594.066	Positive charged surface: 368.63	Negative charged surface: 225.435	Volume: 308.125
Hydrophobic surface: 504.414	Hydrophilic surface: 89.652

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.