MMsINC Database Search


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MMsINC code: MMs01738487

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C=C(C(=O)c2c1cc(OCC(C)=C)cc2)c1ccccc1

InChI:

InChI=1/C19H16O3/c1-13(2)11-21-15-8-9-16-18(10-15)22-12-17(19(16)20)14-6-4-3-5-7-14/h3-10,12H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.007 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -4.82284	SlogP: 4.2577	Reactive groups: 1

Topological Properties
Globularity: 0.0165668	Sterimol/B1: 2.67021	Sterimol/B2: 3.02632	Sterimol/B3: 3.11191
Sterimol/B4: 4.62412	Sterimol/L: 18.9577

Surface and Volume Properties
Accessible surface: 559.241	Positive charged surface: 304.167	Negative charged surface: 255.074	Volume: 290.5
Hydrophobic surface: 482.902	Hydrophilic surface: 76.339

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.