MMsINC Database Search


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MMsINC code: MMs00013420

Type: Neutral
Formula: C₁₃H₁₆FNO₄

SMILES:

Fc1ccc(cc1)C(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C13H16FNO4/c1-13(2,3)19-12(18)15-10(11(16)17)8-4-6-9(14)7-5-8/h4-7,10H,1-3H3,(H,15,18)(H,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.918 kcal/mol

Physical Properties
Molecular Weight: 269.272 g/mol	logS: -2.88028	SlogP: 2.5716	Reactive groups: 0

Topological Properties
Globularity: 0.108242	Sterimol/B1: 1.98731	Sterimol/B2: 3.35131	Sterimol/B3: 4.87674
Sterimol/B4: 5.59991	Sterimol/L: 14.5311

Surface and Volume Properties
Accessible surface: 495.724	Positive charged surface: 285.884	Negative charged surface: 209.84	Volume: 246.375
Hydrophobic surface: 326.193	Hydrophilic surface: 169.531

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

MMs00013421
ACROSORGANICS-ZINC02379468