MMsINC Database Search


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

MMsINC code: MMs00342559

Type: Neutral
Formula: C₁₆H₂₁NO₃

SMILES:

O(C(=O)c1[nH]c2c(c1C)C(=O)CCC2)C1CCCC1C

InChI:

InChI=1/C16H21NO3/c1-9-5-3-8-13(9)20-16(19)15-10(2)14-11(17-15)6-4-7-12(14)18/h9,13,17H,3-8H2,1-2H3/t9-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3517 kcal/mol

Physical Properties
Molecular Weight: 275.348 g/mol	logS: -2.4063	SlogP: 3.18749	Reactive groups: 0

Topological Properties
Globularity: 0.0583301	Sterimol/B1: 1.969	Sterimol/B2: 2.73828	Sterimol/B3: 4.02448
Sterimol/B4: 7.1149	Sterimol/L: 15.2598

Surface and Volume Properties
Accessible surface: 515.065	Positive charged surface: 371.904	Negative charged surface: 143.162	Volume: 273
Hydrophobic surface: 414.438	Hydrophilic surface: 100.627

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

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.