MMsINC Database Search


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

MMsINC code: MMs03374304

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

OC(CNC(C(C)C)C(O)=O)c1ccccc1

InChI:

InChI=1/C13H19NO3/c1-9(2)12(13(16)17)14-8-11(15)10-6-4-3-5-7-10/h3-7,9,11-12,14-15H,8H2,1-2H3,(H,16,17)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1841 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -1.64943	SlogP: 1.5143	Reactive groups: 0

Topological Properties
Globularity: 0.0973306	Sterimol/B1: 2.52091	Sterimol/B2: 3.64465	Sterimol/B3: 4.15025
Sterimol/B4: 4.74637	Sterimol/L: 14.5094

Surface and Volume Properties
Accessible surface: 470.329	Positive charged surface: 300.02	Negative charged surface: 170.309	Volume: 241.625
Hydrophobic surface: 325.016	Hydrophilic surface: 145.313

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.