MMsINC Database Search


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

MMsINC code: MMs00094110

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

o1cccc1C(=O)NCc1ccccc1OC

InChI:

InChI=1/C13H13NO3/c1-16-11-6-3-2-5-10(11)9-14-13(15)12-7-4-8-17-12/h2-8H,9H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2086 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.10086	SlogP: 2.4846	Reactive groups: 0

Topological Properties
Globularity: 0.121462	Sterimol/B1: 2.31747	Sterimol/B2: 3.3982	Sterimol/B3: 4.60445
Sterimol/B4: 7.17822	Sterimol/L: 14.1283

Surface and Volume Properties
Accessible surface: 471.371	Positive charged surface: 292.035	Negative charged surface: 179.337	Volume: 224.125
Hydrophobic surface: 406.919	Hydrophilic surface: 64.452

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.