MMsINC Database Search


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

MMsINC code: MMs00994607

Type: Neutral
Formula: C₁₃H₁₅NO₄

SMILES:

O1c2c(N(C(CC)C(O)=O)C(=O)C1C)cccc2

InChI:

InChI=1/C13H15NO4/c1-3-9(13(16)17)14-10-6-4-5-7-11(10)18-8(2)12(14)15/h4-9H,3H2,1-2H3,(H,16,17)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2942 kcal/mol

Physical Properties
Molecular Weight: 249.266 g/mol	logS: -2.53223	SlogP: 1.6637	Reactive groups: 0

Topological Properties
Globularity: 0.282572	Sterimol/B1: 2.35421	Sterimol/B2: 3.78033	Sterimol/B3: 6.04087
Sterimol/B4: 6.9552	Sterimol/L: 10.9944

Surface and Volume Properties
Accessible surface: 438.858	Positive charged surface: 272.069	Negative charged surface: 166.789	Volume: 229.875
Hydrophobic surface: 294.741	Hydrophilic surface: 144.117

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00994608
CHEMDIV-ZINC05185111