MMsINC Database Search


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MMsINC code: MMs02078919

Type: Neutral
Formula: C₁₂H₁₅FN₂O₂

SMILES:

Fc1ccc(NC(=O)C(=O)NCCCC)cc1

InChI:

InChI=1/C12H15FN2O2/c1-2-3-8-14-11(16)12(17)15-10-6-4-9(13)5-7-10/h4-7H,2-3,8H2,1H3,(H,14,16)(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1172 kcal/mol

Physical Properties
Molecular Weight: 238.262 g/mol	logS: -3.09872	SlogP: 1.6805	Reactive groups: 0

Topological Properties
Globularity: 0.0178821	Sterimol/B1: 2.50256	Sterimol/B2: 2.98944	Sterimol/B3: 3.34074
Sterimol/B4: 4.46168	Sterimol/L: 17.377

Surface and Volume Properties
Accessible surface: 486.786	Positive charged surface: 303.458	Negative charged surface: 183.329	Volume: 226
Hydrophobic surface: 362.494	Hydrophilic surface: 124.292

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.