MMsINC Database Search


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MMsINC code: MMs00478477

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O1C(=C(C(O)=C(CC)C1=O)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9099 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -5.29659	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 0.113137	Sterimol/B1: 2.62725	Sterimol/B2: 4.45878	Sterimol/B3: 5.00153
Sterimol/B4: 5.63183	Sterimol/L: 13.9896

Surface and Volume Properties
Accessible surface: 518.984	Positive charged surface: 305.071	Negative charged surface: 213.912	Volume: 288.5
Hydrophobic surface: 418.933	Hydrophilic surface: 100.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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.