MMsINC Database Search


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MMsINC code: MMs02261615

Type: Neutral
Formula: C₉H₉F₂NO₃

SMILES:

Fc1cc(O)cc(F)c1CC(N)C(O)=O

InChI:

InChI=1/C9H9F2NO3/c10-6-1-4(13)2-7(11)5(6)3-8(12)9(14)15/h1-2,8,13H,3,12H2,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6918 kcal/mol

Physical Properties
Molecular Weight: 217.171 g/mol	logS: -1.33512	SlogP: 0.62477	Reactive groups: 0

Topological Properties
Globularity: 0.0839132	Sterimol/B1: 2.58377	Sterimol/B2: 2.69729	Sterimol/B3: 3.46092
Sterimol/B4: 5.05341	Sterimol/L: 12.3618

Surface and Volume Properties
Accessible surface: 382.494	Positive charged surface: 211.956	Negative charged surface: 170.538	Volume: 176.75
Hydrophobic surface: 195.163	Hydrophilic surface: 187.331

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.