MMsINC Database Search


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MMsINC code: MMs01580753

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C17H16FNO3/c1-12(16(20)19-11-13-5-3-2-4-6-13)22-17(21)14-7-9-15(18)10-8-14/h2-10,12H,11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0439 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.32927	SlogP: 2.9538	Reactive groups: 0

Topological Properties
Globularity: 0.0584417	Sterimol/B1: 2.30465	Sterimol/B2: 2.35204	Sterimol/B3: 5.27881
Sterimol/B4: 5.66106	Sterimol/L: 18.7568

Surface and Volume Properties
Accessible surface: 566.706	Positive charged surface: 307.637	Negative charged surface: 259.069	Volume: 284.625
Hydrophobic surface: 468.344	Hydrophilic surface: 98.362

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.