MMsINC Database Search


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MMsINC code: MMs02697575

Type: Neutral
Formula: C₉H₉F₂NO

SMILES:

Fc1cc(F)ccc1NC(=O)CC

InChI:

InChI=1/C9H9F2NO/c1-2-9(13)12-8-4-3-6(10)5-7(8)11/h3-5H,2H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7543 kcal/mol

Physical Properties
Molecular Weight: 185.173 g/mol	logS: -2.38606	SlogP: 2.3133	Reactive groups: 0

Topological Properties
Globularity: 0.03333	Sterimol/B1: 2.52612	Sterimol/B2: 3.01902	Sterimol/B3: 3.41925
Sterimol/B4: 4.61813	Sterimol/L: 12.6075

Surface and Volume Properties
Accessible surface: 367.053	Positive charged surface: 204.973	Negative charged surface: 162.08	Volume: 163.75
Hydrophobic surface: 305.818	Hydrophilic surface: 61.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.