MMsINC Database Search


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

MMsINC code: MMs00848197

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O(C)C1=CC(=O)N(c2c1cccc2OC(=O)C)C

InChI:

InChI=1/C13H13NO4/c1-8(15)18-10-6-4-5-9-11(17-3)7-12(16)14(2)13(9)10/h4-7H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3092 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.54913	SlogP: 1.5756	Reactive groups: 0

Topological Properties
Globularity: 0.0413639	Sterimol/B1: 2.93456	Sterimol/B2: 3.08811	Sterimol/B3: 4.41924
Sterimol/B4: 6.02336	Sterimol/L: 13.7441

Surface and Volume Properties
Accessible surface: 438.587	Positive charged surface: 288.829	Negative charged surface: 149.758	Volume: 225.875
Hydrophobic surface: 359.334	Hydrophilic surface: 79.253

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.