MMsINC Database Search


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

MMsINC code: MMs00614103

Type: Neutral
Formula: C₁₃H₁₇NO₃

SMILES:

OC(=O)c1cccc(NC(=O)C(C)(C)C)c1C

InChI:

InChI=1/C13H17NO3/c1-8-9(11(15)16)6-5-7-10(8)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5758 kcal/mol

Physical Properties
Molecular Weight: 235.283 g/mol	logS: -2.32951	SlogP: 2.67782	Reactive groups: 0

Topological Properties
Globularity: 0.0697235	Sterimol/B1: 1.969	Sterimol/B2: 3.26269	Sterimol/B3: 3.48541
Sterimol/B4: 6.80306	Sterimol/L: 14.0154

Surface and Volume Properties
Accessible surface: 451.823	Positive charged surface: 280.119	Negative charged surface: 171.704	Volume: 232.25
Hydrophobic surface: 292.954	Hydrophilic surface: 158.869

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

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

MMs00614104
CHEMBRIDGE-ZINC00434896