MMsINC Database Search


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MMsINC code: MMs02122713

Type: Neutral
Formula: C₁₅H₁₀F₃NO₃

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H10F3NO3/c16-15(17,18)11-7-3-1-5-9(11)13(20)19-12-8-4-2-6-10(12)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)=83.6713 kcal/mol

Physical Properties
Molecular Weight: 309.243 g/mol	logS: -4.38082	SlogP: 3.9674	Reactive groups: 0

Topological Properties
Globularity: 0.0319496	Sterimol/B1: 2.20273	Sterimol/B2: 3.16045	Sterimol/B3: 3.69342
Sterimol/B4: 6.50874	Sterimol/L: 13.8176

Surface and Volume Properties
Accessible surface: 478.024	Positive charged surface: 218.047	Negative charged surface: 259.978	Volume: 250.75
Hydrophobic surface: 291.892	Hydrophilic surface: 186.132

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

MMs02122714
KEYORGANICS-ZINC04104975