MMsINC Database Search


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MMsINC code: MMs03786272

Type: Neutral
Formula: C₁₀H₁₂FNO₃

SMILES:

FCC(C(N)C(O)=O)c1cc(O)ccc1

InChI:

InChI=1/C10H12FNO3/c11-5-8(9(12)10(14)15)6-2-1-3-7(13)4-6/h1-4,8-9,13H,5,12H2,(H,14,15)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2728 kcal/mol

Physical Properties
Molecular Weight: 213.208 g/mol	logS: -0.94341	SlogP: 0.8572	Reactive groups: 1

Topological Properties
Globularity: 0.193586	Sterimol/B1: 2.30332	Sterimol/B2: 2.54469	Sterimol/B3: 4.71872
Sterimol/B4: 4.89194	Sterimol/L: 11.8821

Surface and Volume Properties
Accessible surface: 395.604	Positive charged surface: 248.764	Negative charged surface: 146.84	Volume: 189.375
Hydrophobic surface: 192.629	Hydrophilic surface: 202.975

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.