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MMsINC code: MMs00054440

Type: Neutral
Formula: C₁₄H₁₇F₂NO₄

SMILES:

Fc1cc(cc(F)c1)CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2846 kcal/mol

Physical Properties
Molecular Weight: 301.289 g/mol	logS: -3.23673	SlogP: 2.48517	Reactive groups: 0

Topological Properties
Globularity: 0.136666	Sterimol/B1: 3.37349	Sterimol/B2: 3.9685	Sterimol/B3: 5.52393
Sterimol/B4: 5.94828	Sterimol/L: 12.5692

Surface and Volume Properties
Accessible surface: 527.322	Positive charged surface: 292.404	Negative charged surface: 234.918	Volume: 266.875
Hydrophobic surface: 358.915	Hydrophilic surface: 168.407

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00054441
APOLLO-ZINC02569502