MMsINC Database Search


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MMsINC code: MMs02520117

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

Fc1ccccc1C(=O)NCC(=O)NC1CC1

InChI:

InChI=1/C12H13FN2O2/c13-10-4-2-1-3-9(10)12(17)14-7-11(16)15-8-5-6-8/h1-4,8H,5-7H2,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4877 kcal/mol

Physical Properties
Molecular Weight: 236.246 g/mol	logS: -2.55094	SlogP: 0.8341	Reactive groups: 0

Topological Properties
Globularity: 0.0185295	Sterimol/B1: 2.56369	Sterimol/B2: 2.70214	Sterimol/B3: 2.96144
Sterimol/B4: 5.68167	Sterimol/L: 15.5058

Surface and Volume Properties
Accessible surface: 468.453	Positive charged surface: 275.768	Negative charged surface: 192.685	Volume: 218
Hydrophobic surface: 331.257	Hydrophilic surface: 137.196

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.