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MMsINC code: MMs03348045

Type: Ionized
Formula: C₁₈H₁₆F₂NO₄-

SMILES:

Fc1cccc(F)c1C(=O)NC(CC(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C18H17F2NO4/c1-2-25-12-8-6-11(7-9-12)15(10-16(22)23)21-18(24)17-13(19)4-3-5-14(17)20/h3-9,15H,2,10H2,1H3,(H,21,24)(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2464 kcal/mol

Physical Properties
Molecular Weight: 348.325 g/mol	logS: -4.40467	SlogP: 2.0701	Reactive groups: 0

Topological Properties
Globularity: 0.111962	Sterimol/B1: 2.51359	Sterimol/B2: 4.04526	Sterimol/B3: 4.10577
Sterimol/B4: 8.54947	Sterimol/L: 16.3773

Surface and Volume Properties
Accessible surface: 594.588	Positive charged surface: 318.985	Negative charged surface: 275.603	Volume: 309.625
Hydrophobic surface: 452.617	Hydrophilic surface: 141.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03348044
PUBCHEM-ZINC05686505