MMsINC Database Search


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MMsINC code: MMs02003411

Type: Neutral
Formula: C₁₇H₁₇FN₂O₃

SMILES:

Fc1ccc(cc1)CNC(=O)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C17H17FN2O3/c1-2-23-15-9-7-14(8-10-15)20-17(22)16(21)19-11-12-3-5-13(18)6-4-12/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7189 kcal/mol

Physical Properties
Molecular Weight: 316.332 g/mol	logS: -4.20001	SlogP: 2.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0319308	Sterimol/B1: 2.77932	Sterimol/B2: 3.66522	Sterimol/B3: 3.88507
Sterimol/B4: 5.43455	Sterimol/L: 20.0635

Surface and Volume Properties
Accessible surface: 592	Positive charged surface: 349.719	Negative charged surface: 242.281	Volume: 295.125
Hydrophobic surface: 459.103	Hydrophilic surface: 132.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.