MMsINC Database Search


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

MMsINC code: MMs00909723

Type: Neutral
Formula: C₁₁H₂₁NO₂

SMILES:

O(C(=O)NC1CC(CC(C1)C)(C)C)C

InChI:

InChI=1/C11H21NO2/c1-8-5-9(12-10(13)14-4)7-11(2,3)6-8/h8-9H,5-7H2,1-4H3,(H,12,13)/t8-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3209 kcal/mol

Physical Properties
Molecular Weight: 199.294 g/mol	logS: -2.85673	SlogP: 2.5572	Reactive groups: 0

Topological Properties
Globularity: 0.130425	Sterimol/B1: 2.1593	Sterimol/B2: 3.133	Sterimol/B3: 3.56469
Sterimol/B4: 7.30043	Sterimol/L: 13.1157

Surface and Volume Properties
Accessible surface: 431.456	Positive charged surface: 334.326	Negative charged surface: 97.1307	Volume: 214.5
Hydrophobic surface: 312.804	Hydrophilic surface: 118.652

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