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MMsINC code: MMs02411008

Type: Neutral
Formula: C₁₉H₁₆O₃

SMILES:

O=C(\C=C(/O)\CC(=O)\C=C\c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H16O3/c20-17(12-11-15-7-3-1-4-8-15)13-18(21)14-19(22)16-9-5-2-6-10-16/h1-12,14,21H,13H2/b12-11+,18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3231 kcal/mol

Physical Properties
Molecular Weight: 292.334 g/mol	logS: -4.35668	SlogP: 3.9838	Reactive groups: 1

Topological Properties
Globularity: 0.0439359	Sterimol/B1: 3.39393	Sterimol/B2: 3.79193	Sterimol/B3: 4.09559
Sterimol/B4: 5.48097	Sterimol/L: 19.0351

Surface and Volume Properties
Accessible surface: 566.01	Positive charged surface: 294.441	Negative charged surface: 271.569	Volume: 292.25
Hydrophobic surface: 476.224	Hydrophilic surface: 89.786

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02411012 NCID-ZINC04876742	MMs02411009 NCID-ZINC04876742	MMs02411010 NCID-ZINC04876742
MMs02411011 NCID-ZINC04876742