MMsINC Database Search


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MMsINC code: MMs01440150

Type: Neutral
Formula: C₁₆H₁₂F₃NO₃

SMILES:

Fc1cc(F)ccc1C(OC(C(=O)Nc1ccccc1F)C)=O

InChI:

InChI=1/C16H12F3NO3/c1-9(15(21)20-14-5-3-2-4-12(14)18)23-16(22)11-7-6-10(17)8-13(11)19/h2-9H,1H3,(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4538 kcal/mol

Physical Properties
Molecular Weight: 323.27 g/mol	logS: -4.97519	SlogP: 3.2879	Reactive groups: 0

Topological Properties
Globularity: 0.0519557	Sterimol/B1: 2.12123	Sterimol/B2: 2.35117	Sterimol/B3: 4.74023
Sterimol/B4: 6.4948	Sterimol/L: 16.6883

Surface and Volume Properties
Accessible surface: 536.27	Positive charged surface: 262.309	Negative charged surface: 273.962	Volume: 271.75
Hydrophobic surface: 452.732	Hydrophilic surface: 83.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.