MMsINC Database Search


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MMsINC code: MMs00730921

Type: Neutral
Formula: C₁₁H₁₃FN₂O₃

SMILES:

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

InChI:

InChI=1/C11H13FN2O3/c12-8-3-1-4-9(7-8)14-11(17)10(16)13-5-2-6-15/h1,3-4,7,15H,2,5-6H2,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8587 kcal/mol

Physical Properties
Molecular Weight: 240.234 g/mol	logS: -2.05375	SlogP: 0.2628	Reactive groups: 0

Topological Properties
Globularity: 0.0168115	Sterimol/B1: 2.27732	Sterimol/B2: 3.03405	Sterimol/B3: 3.12581
Sterimol/B4: 4.99471	Sterimol/L: 16.816

Surface and Volume Properties
Accessible surface: 470.707	Positive charged surface: 296.683	Negative charged surface: 174.024	Volume: 214.5
Hydrophobic surface: 318.493	Hydrophilic surface: 152.214

Pharmacophoric Properties
Hydrogen bond donors: 3	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.