MMsINC Database Search


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MMsINC code: MMs02411475

Type: Tautomer
Formula: C₁₃H₁₀O₃

SMILES:

o1cccc1/C(/O)=C/C(=O)c1ccccc1

InChI:

InChI=1/C13H10O3/c14-11(10-5-2-1-3-6-10)9-12(15)13-7-4-8-16-13/h1-9,15H/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5297 kcal/mol

Physical Properties
Molecular Weight: 214.22 g/mol	logS: -3.38916	SlogP: 3.0614	Reactive groups: 1

Topological Properties
Globularity: 1.46362e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09915	Sterimol/B3: 3.33229
Sterimol/B4: 4.85389	Sterimol/L: 14.5808

Surface and Volume Properties
Accessible surface: 432.451	Positive charged surface: 211.512	Negative charged surface: 220.938	Volume: 205.5
Hydrophobic surface: 361.382	Hydrophilic surface: 71.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02411473
NCID-ZINC04877717