MMsINC Database Search


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MMsINC code: MMs00919697

Type: Neutral
Formula: C₁₃H₁₃FN₂O₃

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NCCOC

InChI:

InChI=1/C13H13FN2O3/c1-18-7-6-15-13(17)11-8-12(19-16-11)9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3922 kcal/mol

Physical Properties
Molecular Weight: 264.256 g/mol	logS: -3.16308	SlogP: 1.8569	Reactive groups: 0

Topological Properties
Globularity: 0.0126898	Sterimol/B1: 2.34094	Sterimol/B2: 2.38859	Sterimol/B3: 3.38769
Sterimol/B4: 5.6228	Sterimol/L: 17.6598

Surface and Volume Properties
Accessible surface: 508.098	Positive charged surface: 317.161	Negative charged surface: 190.937	Volume: 239.75
Hydrophobic surface: 418.179	Hydrophilic surface: 89.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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.