MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00761794

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NC(CCCCC)C

InChI:

InChI=1/C16H25NO2/c1-4-6-7-8-13(3)17-16(18)14-9-11-15(12-10-14)19-5-2/h9-13H,4-8H2,1-3H3,(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9367 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -4.31045	SlogP: 3.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0597071	Sterimol/B1: 2.33395	Sterimol/B2: 3.35235	Sterimol/B3: 3.79545
Sterimol/B4: 8.83855	Sterimol/L: 16.9165

Surface and Volume Properties
Accessible surface: 577.549	Positive charged surface: 405.08	Negative charged surface: 172.47	Volume: 291.125
Hydrophobic surface: 471.475	Hydrophilic surface: 106.074

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.