MMsINC Database Search


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MMsINC code: MMs00381962

Type: Neutral
Formula: C₁₅H₂₂FNO

SMILES:

Fc1ccccc1C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C15H22FNO/c1-11(2)7-6-8-12(3)17-15(18)13-9-4-5-10-14(13)16/h4-5,9-12H,6-8H2,1-3H3,(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8784 kcal/mol

Physical Properties
Molecular Weight: 251.345 g/mol	logS: -4.74306	SlogP: 3.7703	Reactive groups: 0

Topological Properties
Globularity: 0.0816859	Sterimol/B1: 2.36468	Sterimol/B2: 3.35174	Sterimol/B3: 3.68769
Sterimol/B4: 7.99558	Sterimol/L: 14.7794

Surface and Volume Properties
Accessible surface: 517.118	Positive charged surface: 336.147	Negative charged surface: 180.971	Volume: 265.125
Hydrophobic surface: 427.587	Hydrophilic surface: 89.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.