MMsINC Database Search


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MMsINC code: MMs00538863

Type: Neutral
Formula: C₁₉H₁₇F₄NO₄

SMILES:

Fc1ccc(cc1)C(=O)Nc1c(cc(cc1C)C(O)(C(OC)=O)C(F)(F)F)C

InChI:

InChI=1/C19H17F4NO4/c1-10-8-13(18(27,17(26)28-3)19(21,22)23)9-11(2)15(10)24-16(25)12-4-6-14(20)7-5-12/h4-9,27H,1-3H3,(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.183 kcal/mol

Physical Properties
Molecular Weight: 399.34 g/mol	logS: -5.23297	SlogP: 4.34914	Reactive groups: 1

Topological Properties
Globularity: 0.101183	Sterimol/B1: 2.11314	Sterimol/B2: 4.38206	Sterimol/B3: 4.59456
Sterimol/B4: 6.84553	Sterimol/L: 18.0553

Surface and Volume Properties
Accessible surface: 603.99	Positive charged surface: 311.245	Negative charged surface: 292.745	Volume: 331
Hydrophobic surface: 439.815	Hydrophilic surface: 164.175

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.