MMsINC Database Search


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MMsINC code: MMs01974280

Type: Neutral
Formula: C₁₁H₁₁F₂NO₄

SMILES:

FC(F)Oc1ccccc1C(=O)NCCC(O)=O

InChI:

InChI=1/C11H11F2NO4/c12-11(13)18-8-4-2-1-3-7(8)10(17)14-6-5-9(15)16/h1-4,11H,5-6H2,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6455 kcal/mol

Physical Properties
Molecular Weight: 259.208 g/mol	logS: -1.54302	SlogP: 1.9124	Reactive groups: 0

Topological Properties
Globularity: 0.0161713	Sterimol/B1: 2.56474	Sterimol/B2: 2.63709	Sterimol/B3: 2.63903
Sterimol/B4: 7.30235	Sterimol/L: 14.2958

Surface and Volume Properties
Accessible surface: 455.32	Positive charged surface: 251.96	Negative charged surface: 203.36	Volume: 213
Hydrophobic surface: 238.342	Hydrophilic surface: 216.978

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01974281
IFLAB-ZINC00119259