MMsINC Database Search


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MMsINC code: MMs02247222

Type: Neutral
Formula: C₁₀H₁₂FNO₄

SMILES:

Fc1cc(O)c(O)cc1CC(N)(C(O)=O)C

InChI:

InChI=1/C10H12FNO4/c1-10(12,9(15)16)4-5-2-7(13)8(14)3-6(5)11/h2-3,13-14H,4,12H2,1H3,(H,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7277 kcal/mol

Physical Properties
Molecular Weight: 229.207 g/mol	logS: -1.0054	SlogP: 0.58137	Reactive groups: 0

Topological Properties
Globularity: 0.106242	Sterimol/B1: 2.33365	Sterimol/B2: 2.65719	Sterimol/B3: 4.4456
Sterimol/B4: 5.06871	Sterimol/L: 12.8452

Surface and Volume Properties
Accessible surface: 403.334	Positive charged surface: 236.464	Negative charged surface: 166.87	Volume: 193.875
Hydrophobic surface: 170.079	Hydrophilic surface: 233.255

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.