MMsINC Database Search


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MMsINC code: MMs00057102

Type: Neutral
Formula: C₉H₉F₂NO₂

SMILES:

Fc1c(cccc1F)CC(N)C(O)=O

InChI:

InChI=1/C9H9F2NO2/c10-6-3-1-2-5(8(6)11)4-7(12)9(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9341 kcal/mol

Physical Properties
Molecular Weight: 201.172 g/mol	logS: -1.69707	SlogP: 0.91917	Reactive groups: 0

Topological Properties
Globularity: 0.066135	Sterimol/B1: 2.47332	Sterimol/B2: 2.64881	Sterimol/B3: 3.2333
Sterimol/B4: 5.05651	Sterimol/L: 11.8042

Surface and Volume Properties
Accessible surface: 364.842	Positive charged surface: 186.123	Negative charged surface: 178.72	Volume: 167.375
Hydrophobic surface: 231.129	Hydrophilic surface: 133.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.