MMsINC Database Search


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

MMsINC code: MMs03167575

Type: Neutral
Formula: C₁₁H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)CCC)C(CC)C

InChI:

InChI=1/C11H22N2O3/c1-4-6-8(12)10(14)13-9(11(15)16)7(3)5-2/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,15,16)/t7-,8+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3321 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -1.74048	SlogP: 0.7293	Reactive groups: 0

Topological Properties
Globularity: 0.172951	Sterimol/B1: 2.34404	Sterimol/B2: 4.44421	Sterimol/B3: 5.22914
Sterimol/B4: 5.50529	Sterimol/L: 13.8044

Surface and Volume Properties
Accessible surface: 484.79	Positive charged surface: 338.041	Negative charged surface: 146.749	Volume: 237.875
Hydrophobic surface: 263.9	Hydrophilic surface: 220.89

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.