MMsINC Database Search


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MMsINC code: MMs01553686

Type: Neutral
Formula: C₁₈H₁₆F₃NO₃

SMILES:

Fc1c(F)c(F)ccc1NC(=O)C(OC(=O)c1ccc(cc1C)C)C

InChI:

InChI=1/C18H16F3NO3/c1-9-4-5-12(10(2)8-9)18(24)25-11(3)17(23)22-14-7-6-13(19)15(20)16(14)21/h4-8,11H,1-3H3,(H,22,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7276 kcal/mol

Physical Properties
Molecular Weight: 351.324 g/mol	logS: -5.92303	SlogP: 3.90474	Reactive groups: 0

Topological Properties
Globularity: 0.0429982	Sterimol/B1: 2.6641	Sterimol/B2: 2.96611	Sterimol/B3: 4.26488
Sterimol/B4: 6.38404	Sterimol/L: 18.05

Surface and Volume Properties
Accessible surface: 593.841	Positive charged surface: 315.138	Negative charged surface: 278.703	Volume: 305.875
Hydrophobic surface: 520.295	Hydrophilic surface: 73.546

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.