MMsINC Database Search


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MMsINC code: MMs00103895

Type: Tautomer
Formula: C₁₂H₁₀FNO₃

SMILES:

Fc1ccccc1C\1NC(=O)C(=O)/C/1=C(\O)/C

InChI:

InChI=1/C12H10FNO3/c1-6(15)9-10(14-12(17)11(9)16)7-4-2-3-5-8(7)13/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)=57.1539 kcal/mol

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

Topological Properties
Globularity: 0.170064	Sterimol/B1: 2.4624	Sterimol/B2: 2.78858	Sterimol/B3: 4.30962
Sterimol/B4: 6.92188	Sterimol/L: 11.1405

Surface and Volume Properties
Accessible surface: 402.269	Positive charged surface: 217.698	Negative charged surface: 184.571	Volume: 203.5
Hydrophobic surface: 263.403	Hydrophilic surface: 138.866

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:

MMs00103892
ASINEX-ZINC00268571