MMsINC Database Search


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MMsINC code: MMs02616474

Type: Neutral
Formula: C₁₅H₁₈F₃NO₄

SMILES:

FC(F)(F)c1ccccc1CC(NC(OC(C)(C)C)=O)C(O)=O

InChI:

InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-6-4-5-7-10(9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5074 kcal/mol

Physical Properties
Molecular Weight: 333.306 g/mol	logS: -3.70332	SlogP: 3.53727	Reactive groups: 0

Topological Properties
Globularity: 0.159999	Sterimol/B1: 2.7468	Sterimol/B2: 4.25651	Sterimol/B3: 5.30045
Sterimol/B4: 7.32243	Sterimol/L: 12.8102

Surface and Volume Properties
Accessible surface: 539.628	Positive charged surface: 282.864	Negative charged surface: 256.764	Volume: 285.875
Hydrophobic surface: 296.146	Hydrophilic surface: 243.482

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

MMs02616475
PEPTECH-ZINC02386874