MMsINC Database Search


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MMsINC code: MMs01673822

Type: Neutral
Formula: C₁₂H₁₃FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)NCC(=O)NC1CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5122 kcal/mol

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

Topological Properties
Globularity: 0.0185256	Sterimol/B1: 2.75026	Sterimol/B2: 2.91509	Sterimol/B3: 3.53856
Sterimol/B4: 4.9759	Sterimol/L: 15.5127

Surface and Volume Properties
Accessible surface: 475.491	Positive charged surface: 271.247	Negative charged surface: 204.244	Volume: 219.75
Hydrophobic surface: 332.043	Hydrophilic surface: 143.448

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.