MMsINC Database Search


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

MMsINC code: MMs00103207

Type: Neutral
Formula: C₁₃H₁₇NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C13H17NO2/c1-9(2)16-12-5-3-10(4-6-12)11-7-13(15)14-8-11/h3-6,9,11H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5435 kcal/mol

Physical Properties
Molecular Weight: 219.284 g/mol	logS: -2.2026	SlogP: 2.0773	Reactive groups: 0

Topological Properties
Globularity: 0.0738017	Sterimol/B1: 2.16995	Sterimol/B2: 2.59184	Sterimol/B3: 4.23954
Sterimol/B4: 4.81832	Sterimol/L: 14.771

Surface and Volume Properties
Accessible surface: 453.32	Positive charged surface: 305.638	Negative charged surface: 147.682	Volume: 225.625
Hydrophobic surface: 320.61	Hydrophilic surface: 132.71

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.