MMsINC Database Search


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MMsINC code: MMs00919690

Type: Neutral
Formula: C₁₆H₁₇FN₂O₂

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)N1CCCCC1C

InChI:

InChI=1/C16H17FN2O2/c1-11-4-2-3-9-19(11)16(20)14-10-15(21-18-14)12-5-7-13(17)8-6-12/h5-8,10-11H,2-4,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.422 kcal/mol

Physical Properties
Molecular Weight: 288.322 g/mol	logS: -3.99581	SlogP: 3.4953	Reactive groups: 0

Topological Properties
Globularity: 0.0274681	Sterimol/B1: 1.969	Sterimol/B2: 2.71322	Sterimol/B3: 3.36258
Sterimol/B4: 6.76242	Sterimol/L: 16.3952

Surface and Volume Properties
Accessible surface: 513.515	Positive charged surface: 318.598	Negative charged surface: 194.917	Volume: 268.375
Hydrophobic surface: 454.581	Hydrophilic surface: 58.934

Pharmacophoric Properties
Hydrogen bond donors: 0	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.