MMsINC Database Search


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

MMsINC code: MMs00480180

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C(C)(C)C)C(=O)Nc1cc(ccc1)C(O)C

InChI:

InChI=1/C13H19NO3/c1-9(15)10-6-5-7-11(8-10)14-12(16)17-13(2,3)4/h5-9,15H,1-4H3,(H,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0051 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.74365	SlogP: 3.1824	Reactive groups: 0

Topological Properties
Globularity: 0.0757597	Sterimol/B1: 2.4769	Sterimol/B2: 2.63817	Sterimol/B3: 4.19737
Sterimol/B4: 7.08154	Sterimol/L: 13.5986

Surface and Volume Properties
Accessible surface: 482.256	Positive charged surface: 323.712	Negative charged surface: 158.545	Volume: 241.125
Hydrophobic surface: 321.195	Hydrophilic surface: 161.061

Pharmacophoric Properties
Hydrogen bond donors: 2	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.