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MMsINC code: MMs00689917

Type: Ionized
Formula: C₁₅H₁₅FNO₄-

SMILES:

Fc1ccc(cc1)CNC(=O)C1C2OC(CC2)C1C(=O)[O-]

InChI:

InChI=1/C15H16FNO4/c16-9-3-1-8(2-4-9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)/p-1/t10-,11+,12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8344 kcal/mol

Physical Properties
Molecular Weight: 292.286 g/mol	logS: -2.4391	SlogP: 0.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0945857	Sterimol/B1: 2.7091	Sterimol/B2: 3.59747	Sterimol/B3: 4.48973
Sterimol/B4: 4.84864	Sterimol/L: 14.5904

Surface and Volume Properties
Accessible surface: 497.678	Positive charged surface: 274.489	Negative charged surface: 223.189	Volume: 260
Hydrophobic surface: 354.242	Hydrophilic surface: 143.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs00689916
CHEMBRIDGE-ZINC01218803