MMsINC Database Search


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MMsINC code: MMs01669061

Type: Neutral
Formula: C₁₃H₁₇FN₂O₂

SMILES:

Fc1cc(ccc1)C(=O)NC(C(=O)NCCC)C

InChI:

InChI=1/C13H17FN2O2/c1-3-7-15-12(17)9(2)16-13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,15,17)(H,16,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6435 kcal/mol

Physical Properties
Molecular Weight: 252.289 g/mol	logS: -2.85475	SlogP: 1.4702	Reactive groups: 0

Topological Properties
Globularity: 0.0350546	Sterimol/B1: 2.51348	Sterimol/B2: 3.50518	Sterimol/B3: 3.8946
Sterimol/B4: 5.06656	Sterimol/L: 16.9812

Surface and Volume Properties
Accessible surface: 505.454	Positive charged surface: 305.471	Negative charged surface: 199.983	Volume: 245.375
Hydrophobic surface: 387.538	Hydrophilic surface: 117.916

Pharmacophoric Properties
Hydrogen bond donors: 2	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.