MMsINC Database Search


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MMsINC code: MMs02636874

Type: Neutral
Formula: C₁₇H₁₀F₃NO₃

SMILES:

Fc1cc2c(N(C=C(C(O)=O)C2=O)c2ccc(F)cc2F)cc1C

InChI:

InChI=1/C17H10F3NO3/c1-8-4-15-10(6-12(8)19)16(22)11(17(23)24)7-21(15)14-3-2-9(18)5-13(14)20/h2-7H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7619 kcal/mol

Physical Properties
Molecular Weight: 333.265 g/mol	logS: -4.91331	SlogP: 3.71522	Reactive groups: 1

Topological Properties
Globularity: 0.11102	Sterimol/B1: 2.40213	Sterimol/B2: 3.63129	Sterimol/B3: 3.86241
Sterimol/B4: 9.06692	Sterimol/L: 13.3559

Surface and Volume Properties
Accessible surface: 512.297	Positive charged surface: 250.455	Negative charged surface: 261.842	Volume: 271.375
Hydrophobic surface: 382.65	Hydrophilic surface: 129.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs02636875
PUBCHEM-ZINC00180068