MMsINC Database Search


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MMsINC code: MMs00746514

Type: Neutral
Formula: C₁₇H₂₇NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C17H27NO2/c1-5-20-16-12-7-6-11-15(16)17(19)18-14(4)10-8-9-13(2)3/h6-7,11-14H,5,8-10H2,1-4H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.41 kcal/mol

Physical Properties
Molecular Weight: 277.408 g/mol	logS: -4.82567	SlogP: 4.0299	Reactive groups: 0

Topological Properties
Globularity: 0.12594	Sterimol/B1: 2.30624	Sterimol/B2: 4.35445	Sterimol/B3: 6.15688
Sterimol/B4: 6.32804	Sterimol/L: 16.1293

Surface and Volume Properties
Accessible surface: 584.645	Positive charged surface: 413.092	Negative charged surface: 171.553	Volume: 304.125
Hydrophobic surface: 474.389	Hydrophilic surface: 110.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.