MMsINC Database Search


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MMsINC code: MMs03782257

Type: Neutral
Formula: C₉H₉F₂NO₄

SMILES:

Fc1c(CC(N)C(O)=O)c(F)cc(O)c1O

InChI:

InChI=1/C9H9F2NO4/c10-4-2-6(13)8(14)7(11)3(4)1-5(12)9(15)16/h2,5,13-14H,1,12H2,(H,15,16)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3065 kcal/mol

Physical Properties
Molecular Weight: 233.17 g/mol	logS: -0.97317	SlogP: 0.33037	Reactive groups: 0

Topological Properties
Globularity: 0.0869019	Sterimol/B1: 2.49922	Sterimol/B2: 2.66314	Sterimol/B3: 3.60628
Sterimol/B4: 5.28986	Sterimol/L: 12.2596

Surface and Volume Properties
Accessible surface: 395.01	Positive charged surface: 227.995	Negative charged surface: 167.016	Volume: 181.75
Hydrophobic surface: 162.315	Hydrophilic surface: 232.695

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.