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MMsINC code: MMs03084930

Type: Tautomer
Formula: C₁₇H₁₄O₄

SMILES:

OC(=O)/C(/O)=C\C(=O)c1cc(ccc1)Cc1ccccc1

InChI:

InChI=1/C17H14O4/c18-15(11-16(19)17(20)21)14-8-4-7-13(10-14)9-12-5-2-1-3-6-12/h1-8,10-11,19H,9H2,(H,20,21)/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3118 kcal/mol

Physical Properties
Molecular Weight: 282.295 g/mol	logS: -3.98191	SlogP: 2.98657	Reactive groups: 1

Topological Properties
Globularity: 0.0741971	Sterimol/B1: 2.19424	Sterimol/B2: 3.15101	Sterimol/B3: 5.10859
Sterimol/B4: 7.04869	Sterimol/L: 15.0545

Surface and Volume Properties
Accessible surface: 513.998	Positive charged surface: 284.041	Negative charged surface: 229.957	Volume: 268.75
Hydrophobic surface: 359.479	Hydrophilic surface: 154.519

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03084928
PUBCHEM-ZINC03943413