MMsINC Database Search


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MMsINC code: MMs00053060

Type: Neutral
Formula: C₉H₁₀FNO₃

SMILES:

Fc1cc(O)ccc1CC(N)C(O)=O

InChI:

InChI=1/C9H10FNO3/c10-7-4-6(12)2-1-5(7)3-8(11)9(13)14/h1-2,4,8,12H,3,11H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3598 kcal/mol

Physical Properties
Molecular Weight: 199.181 g/mol	logS: -1.04014	SlogP: 0.48567	Reactive groups: 0

Topological Properties
Globularity: 0.0809612	Sterimol/B1: 2.39791	Sterimol/B2: 2.75677	Sterimol/B3: 3.4702
Sterimol/B4: 4.97414	Sterimol/L: 12.4423

Surface and Volume Properties
Accessible surface: 379.547	Positive charged surface: 224.345	Negative charged surface: 155.202	Volume: 173.5
Hydrophobic surface: 187.476	Hydrophilic surface: 192.071

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.