MMsINC Database Search


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MMsINC code: MMs01517625

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C\C(=C\c2ccc(OCC=C)cc2)\C(=O)c2c1cccc2

InChI:

InChI=1/C19H16O3/c1-2-11-21-16-9-7-14(8-10-16)12-15-13-22-18-6-4-3-5-17(18)19(15)20/h2-10,12H,1,11,13H2/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8913 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -4.71893	SlogP: 3.9101	Reactive groups: 1

Topological Properties
Globularity: 0.0277341	Sterimol/B1: 2.99286	Sterimol/B2: 3.1431	Sterimol/B3: 3.30955
Sterimol/B4: 7.55064	Sterimol/L: 16.1832

Surface and Volume Properties
Accessible surface: 544.706	Positive charged surface: 317.857	Negative charged surface: 226.849	Volume: 289.75
Hydrophobic surface: 429.357	Hydrophilic surface: 115.349

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.