MMsINC Database Search


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MMsINC code: MMs00770293

Type: Neutral
Formula: C₁₅H₁₉FN₂O₃

SMILES:

Fc1ccc(NC(=O)CC(NC2CCCC2)C(O)=O)cc1

InChI:

InChI=1/C15H19FN2O3/c16-10-5-7-12(8-6-10)18-14(19)9-13(15(20)21)17-11-3-1-2-4-11/h5-8,11,13,17H,1-4,9H2,(H,18,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4176 kcal/mol

Physical Properties
Molecular Weight: 294.326 g/mol	logS: -2.48257	SlogP: 2.1397	Reactive groups: 0

Topological Properties
Globularity: 0.0356661	Sterimol/B1: 2.56388	Sterimol/B2: 3.24004	Sterimol/B3: 3.80214
Sterimol/B4: 6.82311	Sterimol/L: 15.4288

Surface and Volume Properties
Accessible surface: 527.9	Positive charged surface: 346.275	Negative charged surface: 181.625	Volume: 272.75
Hydrophobic surface: 407.498	Hydrophilic surface: 120.402

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.