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MMsINC code: MMs00455735

Type: Ionized
Formula: C₁₂H₁₂F₂NO₃-

SMILES:

Fc1cccc(F)c1C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C12H13F2NO3/c1-6(2)10(12(17)18)15-11(16)9-7(13)4-3-5-8(9)14/h3-6,10H,1-2H3,(H,15,16)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6634 kcal/mol

Physical Properties
Molecular Weight: 256.228 g/mol	logS: -3.10801	SlogP: 0.4691	Reactive groups: 0

Topological Properties
Globularity: 0.117038	Sterimol/B1: 3.34826	Sterimol/B2: 3.48941	Sterimol/B3: 4.29851
Sterimol/B4: 4.66048	Sterimol/L: 13.3527

Surface and Volume Properties
Accessible surface: 445.677	Positive charged surface: 227.652	Negative charged surface: 218.025	Volume: 222.625
Hydrophobic surface: 309.357	Hydrophilic surface: 136.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00455734
AURORAFEINCHEMIE-ZINC03222752