MMsINC Database Search


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MMsINC code: MMs01507661

Type: Neutral
Formula: C₁₈H₁₂F₃NO₃

SMILES:

FC(F)(F)c1cc(ccc1)C(=O)Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C18H12F3NO3/c1-10-7-16(23)25-15-9-13(5-6-14(10)15)22-17(24)11-3-2-4-12(8-11)18(19,20)21/h2-9H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.741 kcal/mol

Physical Properties
Molecular Weight: 347.292 g/mol	logS: -6.12794	SlogP: 4.5915	Reactive groups: 0

Topological Properties
Globularity: 0.0180535	Sterimol/B1: 2.81453	Sterimol/B2: 3.16384	Sterimol/B3: 3.29558
Sterimol/B4: 6.19295	Sterimol/L: 17.3826

Surface and Volume Properties
Accessible surface: 552.299	Positive charged surface: 234.254	Negative charged surface: 318.045	Volume: 288.75
Hydrophobic surface: 346.424	Hydrophilic surface: 205.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.