MMsINC Database Search


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

MMsINC code: MMs00351941

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(CC)c1cc2c([nH]c(C(O)=O)c2C)cc1

InChI:

InChI=1/C12H13NO3/c1-3-16-8-4-5-10-9(6-8)7(2)11(13-10)12(14)15/h4-6,13H,3H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2446 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.33516	SlogP: 2.57322	Reactive groups: 0

Topological Properties
Globularity: 0.0135933	Sterimol/B1: 2.37688	Sterimol/B2: 2.5116	Sterimol/B3: 3.65925
Sterimol/B4: 5.11137	Sterimol/L: 15.0404

Surface and Volume Properties
Accessible surface: 438.893	Positive charged surface: 272.486	Negative charged surface: 160.872	Volume: 210.125
Hydrophobic surface: 285.843	Hydrophilic surface: 153.05

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

MMs00351942
ASINEX-ZINC04553622