MMsINC Database Search


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MMsINC code: MMs00455734

Type: Neutral
Formula: C₁₂H₁₃F₂NO₃

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1778 kcal/mol

Physical Properties
Molecular Weight: 257.236 g/mol	logS: -2.84756	SlogP: 1.8038	Reactive groups: 0

Topological Properties
Globularity: 0.0728535	Sterimol/B1: 3.04189	Sterimol/B2: 3.37682	Sterimol/B3: 3.61442
Sterimol/B4: 4.93178	Sterimol/L: 13.0842

Surface and Volume Properties
Accessible surface: 439.934	Positive charged surface: 239.444	Negative charged surface: 200.49	Volume: 219.75
Hydrophobic surface: 292.627	Hydrophilic surface: 147.307

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

MMs00455735
AURORAFEINCHEMIE-ZINC03222752