MMsINC Database Search


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MMsINC code: MMs01970438

Type: Neutral
Formula: C₁₇H₁₂F₃NO₃

SMILES:

FC(F)(F)c1c2N(Cc3ccc(OC)cc3)C(=O)C(=O)c2ccc1

InChI:

InChI=1/C17H12F3NO3/c1-24-11-7-5-10(6-8-11)9-21-14-12(15(22)16(21)23)3-2-4-13(14)17(18,19)20/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.113 kcal/mol

Physical Properties
Molecular Weight: 335.281 g/mol	logS: -4.80956	SlogP: 4.0214	Reactive groups: 0

Topological Properties
Globularity: 0.140909	Sterimol/B1: 2.32197	Sterimol/B2: 3.79802	Sterimol/B3: 5.33538
Sterimol/B4: 6.08967	Sterimol/L: 14.7487

Surface and Volume Properties
Accessible surface: 509.105	Positive charged surface: 259.089	Negative charged surface: 250.016	Volume: 277.875
Hydrophobic surface: 341.567	Hydrophilic surface: 167.538

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.