MMsINC Database Search


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MMsINC code: MMs02141020

Type: Neutral
Formula: C₁₆H₁₂F₃NO₄

SMILES:

FC(F)(F)Oc1ccccc1CNC(=O)c1ccccc1C(O)=O

InChI:

InChI=1/C16H12F3NO4/c17-16(18,19)24-13-8-4-1-5-10(13)9-20-14(21)11-6-2-3-7-12(11)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.758 kcal/mol

Physical Properties
Molecular Weight: 339.269 g/mol	logS: -4.45764	SlogP: 3.8997	Reactive groups: 0

Topological Properties
Globularity: 0.0902492	Sterimol/B1: 2.097	Sterimol/B2: 2.47967	Sterimol/B3: 5.07857
Sterimol/B4: 6.87923	Sterimol/L: 14.0088

Surface and Volume Properties
Accessible surface: 539.094	Positive charged surface: 252.203	Negative charged surface: 286.891	Volume: 279.875
Hydrophobic surface: 311.633	Hydrophilic surface: 227.461

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

MMs02141021
MAYBRIDGE-ZINC00147743