MMsINC Database Search


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MMsINC code: MMs00453462

Type: Tautomer
Formula: C₁₈H₁₄O₄

SMILES:

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

InChI:

InChI=1/C18H14O4/c19-15(13-7-3-1-4-8-13)11-17(21)18(22)12-16(20)14-9-5-2-6-10-14/h1-11,21H,12H2/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.647 kcal/mol

Physical Properties
Molecular Weight: 294.306 g/mol	logS: -4.18221	SlogP: 3.1533	Reactive groups: 1

Topological Properties
Globularity: 0.0108459	Sterimol/B1: 2.3326	Sterimol/B2: 2.89607	Sterimol/B3: 3.89089
Sterimol/B4: 5.45342	Sterimol/L: 18.3451

Surface and Volume Properties
Accessible surface: 540.797	Positive charged surface: 290.633	Negative charged surface: 250.164	Volume: 279.625
Hydrophobic surface: 427.573	Hydrophilic surface: 113.224

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00453459
AURORAFEINCHEMIE-ZINC02431519