MMsINC Database Search


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MMsINC code: MMs03911285

Type: Neutral
Formula: C₁₅H₁₀F₃NO₄

SMILES:

FC(F)(F)Oc1ccc(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C15H10F3NO4/c16-15(17,18)23-10-7-5-9(6-8-10)19-13(20)11-3-1-2-4-12(11)14(21)22/h1-8H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7195 kcal/mol

Physical Properties
Molecular Weight: 325.242 g/mol	logS: -4.5136	SlogP: 3.9556	Reactive groups: 0

Topological Properties
Globularity: 0.0620945	Sterimol/B1: 2.50917	Sterimol/B2: 3.59755	Sterimol/B3: 4.03839
Sterimol/B4: 7.2512	Sterimol/L: 16.6357

Surface and Volume Properties
Accessible surface: 508.705	Positive charged surface: 229.985	Negative charged surface: 278.721	Volume: 258.375
Hydrophobic surface: 279.878	Hydrophilic surface: 228.827

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

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Ions/Tautomers related molecules

MMs03911286
RSCI-ZINC00104526