MMsINC Database Search


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MMsINC code: MMs00014456

Type: Neutral
Formula: C₁₄H₁₈FNO₄

SMILES:

Fc1ccccc1CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C14H18FNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-6-4-5-7-10(9)15/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.8952 kcal/mol

Physical Properties
Molecular Weight: 283.299 g/mol	logS: -2.94175	SlogP: 2.34607	Reactive groups: 0

Topological Properties
Globularity: 0.123082	Sterimol/B1: 2.12036	Sterimol/B2: 3.93848	Sterimol/B3: 4.89075
Sterimol/B4: 7.56077	Sterimol/L: 12.7339

Surface and Volume Properties
Accessible surface: 513.101	Positive charged surface: 306.19	Negative charged surface: 206.911	Volume: 264
Hydrophobic surface: 347.72	Hydrophilic surface: 165.381

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

MMs00014457
ACROSORGANICS-ZINC02567674