MMsINC Database Search


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MMsINC code: MMs00398702

Type: Neutral
Formula: C₁₅H₁₄F₃NO₃

SMILES:

FC(F)(F)c1cc(NC(=O)C=2CCCCC=2C(O)=O)ccc1

InChI:

InChI=1/C15H14F3NO3/c16-15(17,18)9-4-3-5-10(8-9)19-13(20)11-6-1-2-7-12(11)14(21)22/h3-5,8H,1-2,6-7H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1761 kcal/mol

Physical Properties
Molecular Weight: 313.275 g/mol	logS: -4.10748	SlogP: 3.9106	Reactive groups: 0

Topological Properties
Globularity: 0.0802085	Sterimol/B1: 2.27061	Sterimol/B2: 2.28812	Sterimol/B3: 4.78297
Sterimol/B4: 6.68429	Sterimol/L: 15.0298

Surface and Volume Properties
Accessible surface: 504.962	Positive charged surface: 269.028	Negative charged surface: 235.933	Volume: 261.625
Hydrophobic surface: 295.363	Hydrophilic surface: 209.599

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00398703
ASINEX-ZINC04898508