MMsINC Database Search


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MMsINC code: MMs02948781

Type: Neutral
Formula: C₁₂H₁₃F₂NO

SMILES:

Fc1ccc(F)cc1NC(=O)C1CCCC1

InChI:

InChI=1/C12H13F2NO/c13-9-5-6-10(14)11(7-9)15-12(16)8-3-1-2-4-8/h5-8H,1-4H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5514 kcal/mol

Physical Properties
Molecular Weight: 225.238 g/mol	logS: -3.51623	SlogP: 3.0935	Reactive groups: 0

Topological Properties
Globularity: 0.0483393	Sterimol/B1: 2.87313	Sterimol/B2: 3.5779	Sterimol/B3: 3.80667
Sterimol/B4: 4.39283	Sterimol/L: 13.2972

Surface and Volume Properties
Accessible surface: 426.937	Positive charged surface: 256.769	Negative charged surface: 170.168	Volume: 203
Hydrophobic surface: 397.72	Hydrophilic surface: 29.217

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.