MMsINC Database Search


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MMsINC code: MMs03322477

Type: Neutral
Formula: C₁₆H₁₃FN₂O₃

SMILES:

Fc1cc(ccc1)C(OC(=O)NC)c1oc2c(n1)cccc2

InChI:

InChI=1/C16H13FN2O3/c1-18-16(20)22-14(10-5-4-6-11(17)9-10)15-19-12-7-2-3-8-13(12)21-15/h2-9,14H,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9242 kcal/mol

Physical Properties
Molecular Weight: 300.289 g/mol	logS: -4.13254	SlogP: 3.5078	Reactive groups: 0

Topological Properties
Globularity: 0.151274	Sterimol/B1: 2.18997	Sterimol/B2: 3.81128	Sterimol/B3: 4.22152
Sterimol/B4: 9.24445	Sterimol/L: 14.5087

Surface and Volume Properties
Accessible surface: 543.704	Positive charged surface: 329.315	Negative charged surface: 214.389	Volume: 269.375
Hydrophobic surface: 449.975	Hydrophilic surface: 93.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.