MMsINC Database Search


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MMsINC code: MMs00262308

Type: Neutral
Formula: C₁₄H₁₆F₃NO₄

SMILES:

FC(F)(F)C(O)(CC(=O)Nc1cc(C)c(cc1)C)C(OC)=O

InChI:

InChI=1/C14H16F3NO4/c1-8-4-5-10(6-9(8)2)18-11(19)7-13(21,12(20)22-3)14(15,16)17/h4-6,21H,7H2,1-3H3,(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7923 kcal/mol

Physical Properties
Molecular Weight: 319.279 g/mol	logS: -3.70535	SlogP: 2.51834	Reactive groups: 1

Topological Properties
Globularity: 0.0856685	Sterimol/B1: 3.03987	Sterimol/B2: 3.84241	Sterimol/B3: 4.22041
Sterimol/B4: 5.37602	Sterimol/L: 14.7311

Surface and Volume Properties
Accessible surface: 534.016	Positive charged surface: 297.092	Negative charged surface: 236.924	Volume: 268.625
Hydrophobic surface: 362.135	Hydrophilic surface: 171.881

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