MMsINC Database Search


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MMsINC code: MMs00746927

Type: Neutral
Formula: C₁₅H₂₂FNO

SMILES:

Fc1ccc(cc1)C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C15H22FNO/c1-11(2)5-4-6-12(3)17-15(18)13-7-9-14(16)10-8-13/h7-12H,4-6H2,1-3H3,(H,17,18)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8891 kcal/mol

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

Topological Properties
Globularity: 0.105634	Sterimol/B1: 1.99742	Sterimol/B2: 3.48557	Sterimol/B3: 5.10309
Sterimol/B4: 6.69149	Sterimol/L: 14.6829

Surface and Volume Properties
Accessible surface: 522.697	Positive charged surface: 331.534	Negative charged surface: 191.164	Volume: 265.875
Hydrophobic surface: 431.323	Hydrophilic surface: 91.374

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.