MMsINC Database Search


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MMsINC code: MMs00560556

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)NC)cc1

InChI:

InChI=1/C12H13FN2O2/c1-14-12(17)8-6-11(16)15(7-8)10-4-2-9(13)3-5-10/h2-5,8H,6-7H2,1H3,(H,14,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5569 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -1.73577	SlogP: 0.9246	Reactive groups: 0

Topological Properties
Globularity: 0.142605	Sterimol/B1: 2.40567	Sterimol/B2: 2.80013	Sterimol/B3: 5.15354
Sterimol/B4: 5.26906	Sterimol/L: 14.0347

Surface and Volume Properties
Accessible surface: 438.059	Positive charged surface: 279.329	Negative charged surface: 158.729	Volume: 214.25
Hydrophobic surface: 360.341	Hydrophilic surface: 77.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.