MMsINC Database Search


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MMsINC code: MMs01414992

Type: Neutral
Formula: C₁₇H₁₆FNO₃

SMILES:

Fc1ccccc1C(OC(C(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C17H16FNO3/c1-11-7-9-13(10-8-11)19-16(20)12(2)22-17(21)14-5-3-4-6-15(14)18/h3-10,12H,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7493 kcal/mol

Physical Properties
Molecular Weight: 301.317 g/mol	logS: -4.85915	SlogP: 3.31812	Reactive groups: 0

Topological Properties
Globularity: 0.0407616	Sterimol/B1: 2.7974	Sterimol/B2: 3.18961	Sterimol/B3: 4.10041
Sterimol/B4: 5.83976	Sterimol/L: 17.7362

Surface and Volume Properties
Accessible surface: 558.265	Positive charged surface: 312.759	Negative charged surface: 245.506	Volume: 284.625
Hydrophobic surface: 474.017	Hydrophilic surface: 84.248

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.