MMsINC Database Search


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MMsINC code: MMs00054324

Type: Neutral
Formula: C₁₄H₁₇F₂NO₄

SMILES:

Fc1cc(ccc1F)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)7-8-4-5-9(15)10(16)6-8/h4-6,11H,7H2,1-3H3,(H,17,20)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2834 kcal/mol

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

Topological Properties
Globularity: 0.134401	Sterimol/B1: 2.27265	Sterimol/B2: 4.11151	Sterimol/B3: 4.84961
Sterimol/B4: 7.61721	Sterimol/L: 12.5006

Surface and Volume Properties
Accessible surface: 526.269	Positive charged surface: 292.272	Negative charged surface: 233.998	Volume: 266.75
Hydrophobic surface: 357.842	Hydrophilic surface: 168.427

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

MMs00054325
APOLLO-ZINC02567672