MMsINC Database Search


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MMsINC code: MMs02590768

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1c2c(cc(OCC=C)cc2)C(=O)C=C1c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6541 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.56902	SlogP: 4.17602	Reactive groups: 1

Topological Properties
Globularity: 0.00701857	Sterimol/B1: 2.60208	Sterimol/B2: 2.66065	Sterimol/B3: 3.14093
Sterimol/B4: 6.02763	Sterimol/L: 19.652

Surface and Volume Properties
Accessible surface: 564.057	Positive charged surface: 309.422	Negative charged surface: 254.634	Volume: 289.25
Hydrophobic surface: 451.386	Hydrophilic surface: 112.671

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.