MMsINC Database Search


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MMsINC code: MMs02102117

Type: Neutral
Formula: C₁₇H₂₂FNO₃

SMILES:

Fc1ccccc1C(NC(OCC)=O)C1CCCCCC1=O

InChI:

InChI=1/C17H22FNO3/c1-2-22-17(21)19-16(12-8-6-7-10-14(12)18)13-9-4-3-5-11-15(13)20/h6-8,10,13,16H,2-5,9,11H2,1H3,(H,19,21)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7882 kcal/mol

Physical Properties
Molecular Weight: 307.365 g/mol	logS: -3.78259	SlogP: 3.8578	Reactive groups: 0

Topological Properties
Globularity: 0.134724	Sterimol/B1: 3.4959	Sterimol/B2: 4.10713	Sterimol/B3: 5.39351
Sterimol/B4: 6.82173	Sterimol/L: 13.4237

Surface and Volume Properties
Accessible surface: 539.464	Positive charged surface: 355.7	Negative charged surface: 183.764	Volume: 292.125
Hydrophobic surface: 457.858	Hydrophilic surface: 81.606

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

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.