MMsINC Database Search


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MMsINC code: MMs02270077

Type: Neutral
Formula: C₁₃H₁₀F₃NO₃

SMILES:

FC(F)(F)C(NC(=O)c1ccccc1)(C=C=C)C(O)=O

InChI:

InChI=1/C13H10F3NO3/c1-2-8-12(11(19)20,13(14,15)16)17-10(18)9-6-4-3-5-7-9/h3-8H,1H2,(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8123 kcal/mol

Physical Properties
Molecular Weight: 285.221 g/mol	logS: -3.30647	SlogP: 2.5631	Reactive groups: 1

Topological Properties
Globularity: 0.0988473	Sterimol/B1: 2.43216	Sterimol/B2: 3.09457	Sterimol/B3: 4.5994
Sterimol/B4: 6.70152	Sterimol/L: 13.4671

Surface and Volume Properties
Accessible surface: 463.791	Positive charged surface: 203.709	Negative charged surface: 260.081	Volume: 232
Hydrophobic surface: 258.103	Hydrophilic surface: 205.688

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02270078
NCID-ZINC01622273