MMsINC Database Search


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MMsINC code: MMs01461912

Type: Neutral
Formula: C₁₉H₁₆O₅

SMILES:

O1c2c(cccc2)C(=O)C=C1C(OCc1ccccc1OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9041 kcal/mol

Physical Properties
Molecular Weight: 324.332 g/mol	logS: -5.33425	SlogP: 3.5541	Reactive groups: 1

Topological Properties
Globularity: 0.00574287	Sterimol/B1: 2.3753	Sterimol/B2: 2.37615	Sterimol/B3: 2.8819
Sterimol/B4: 7.37189	Sterimol/L: 18.164

Surface and Volume Properties
Accessible surface: 588.663	Positive charged surface: 342.979	Negative charged surface: 245.684	Volume: 307.5
Hydrophobic surface: 480.516	Hydrophilic surface: 108.147

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.