MMsINC Database Search


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MMsINC code: MMs01781588

Type: Tautomer
Formula: C₁₅H₁₂O₄

SMILES:

O=C1C=C(c2c(cccc2)C1=O)/C(=C(/O)\C)/C(=O)C

InChI:

InChI=1/C15H12O4/c1-8(16)14(9(2)17)12-7-13(18)15(19)11-6-4-3-5-10(11)12/h3-7,16H,1-2H3/b14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.318 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -3.19451	SlogP: 2.2564	Reactive groups: 1

Topological Properties
Globularity: 0.196763	Sterimol/B1: 2.44959	Sterimol/B2: 4.53483	Sterimol/B3: 5.09512
Sterimol/B4: 5.73619	Sterimol/L: 11.8352

Surface and Volume Properties
Accessible surface: 439.695	Positive charged surface: 218.632	Negative charged surface: 221.063	Volume: 234.625
Hydrophobic surface: 293.937	Hydrophilic surface: 145.758

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01781586
IBS-ZINC02075224