MMsINC Database Search


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MMsINC code: MMs02367152

Type: Neutral
Formula: C₁₅H₂₂FNO₃

SMILES:

FCCN(CCO)c1ccc(cc1)CCCC(OC)=O

InChI:

InChI=1/C15H22FNO3/c1-20-15(19)4-2-3-13-5-7-14(8-6-13)17(10-9-16)11-12-18/h5-8,18H,2-4,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5564 kcal/mol

Physical Properties
Molecular Weight: 283.343 g/mol	logS: -2.27378	SlogP: 1.95047	Reactive groups: 1

Topological Properties
Globularity: 0.0713751	Sterimol/B1: 2.53112	Sterimol/B2: 3.73035	Sterimol/B3: 4.83341
Sterimol/B4: 5.0889	Sterimol/L: 16.9451

Surface and Volume Properties
Accessible surface: 558.063	Positive charged surface: 414.674	Negative charged surface: 143.389	Volume: 284.5
Hydrophobic surface: 418.273	Hydrophilic surface: 139.79

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

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.