MMsINC Database Search


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MMsINC code: MMs00337117

Type: Tautomer
Formula: C₁₂H₁₀FNO₃

SMILES:

Fc1cc(ccc1)C\1NC(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C12H10FNO3/c1-6(15)9-10(14-12(17)11(9)16)7-3-2-4-8(13)5-7/h2-5,10,15H,1H3,(H,14,17)/b9-6-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0866 kcal/mol

Physical Properties
Molecular Weight: 235.214 g/mol	logS: -2.50303	SlogP: 1.4932	Reactive groups: 1

Topological Properties
Globularity: 0.223505	Sterimol/B1: 2.47717	Sterimol/B2: 3.29342	Sterimol/B3: 3.58154
Sterimol/B4: 7.40424	Sterimol/L: 10.9813

Surface and Volume Properties
Accessible surface: 401.116	Positive charged surface: 199.662	Negative charged surface: 201.454	Volume: 204.125
Hydrophobic surface: 240.973	Hydrophilic surface: 160.143

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00337114
ASINEX-ZINC04453220