MMsINC Database Search


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

MMsINC code: MMs00291622

Type: Neutral
Formula: C₁₂H₁₃NO₄

SMILES:

O(C)c1cc2cc(n(c2cc1OC)C)C(O)=O

InChI:

InChI=1/C12H13NO4/c1-13-8-6-11(17-3)10(16-2)5-7(8)4-9(13)12(14)15/h4-6H,1-3H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1699 kcal/mol

Physical Properties
Molecular Weight: 235.239 g/mol	logS: -1.79187	SlogP: 2.2529	Reactive groups: 0

Topological Properties
Globularity: 0.0192145	Sterimol/B1: 2.38215	Sterimol/B2: 2.5132	Sterimol/B3: 3.70262
Sterimol/B4: 5.97242	Sterimol/L: 13.3072

Surface and Volume Properties
Accessible surface: 444.866	Positive charged surface: 330.65	Negative charged surface: 108.376	Volume: 215.875
Hydrophobic surface: 328.873	Hydrophilic surface: 115.993

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00291623
ASINEX-ZINC03881740