MMsINC Database Search


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MMsINC code: MMs01749884

Type: Neutral
Formula: C₁₇H₂₂FNO₃

SMILES:

Fc1ccc(cc1)C1N(CCC2(O)C1CCCC2)C(OC)=O

InChI:

InChI=1/C17H22FNO3/c1-22-16(20)19-11-10-17(21)9-3-2-4-14(17)15(19)12-5-7-13(18)8-6-12/h5-8,14-15,21H,2-4,9-11H2,1H3/t14-,15+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.212 kcal/mol

Physical Properties
Molecular Weight: 307.365 g/mol	logS: -3.29059	SlogP: 3.3557	Reactive groups: 0

Topological Properties
Globularity: 0.278436	Sterimol/B1: 2.53538	Sterimol/B2: 3.28133	Sterimol/B3: 5.07418
Sterimol/B4: 7.85076	Sterimol/L: 12.206

Surface and Volume Properties
Accessible surface: 503.795	Positive charged surface: 372.703	Negative charged surface: 131.092	Volume: 284
Hydrophobic surface: 455.446	Hydrophilic surface: 48.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.