MMsINC Database Search


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

MMsINC code: MMs01296345

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(c1c(n(nc1C)-c1ccc(cc1)C(O)=O)C)c1ccccc1O

InChI:

InChI=1/C18H16N2O4/c1-11-17(24-16-6-4-3-5-15(16)21)12(2)20(19-11)14-9-7-13(8-10-14)18(22)23/h3-10,21H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6007 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -3.55573	SlogP: 3.68524	Reactive groups: 0

Topological Properties
Globularity: 0.0728642	Sterimol/B1: 2.29855	Sterimol/B2: 3.36634	Sterimol/B3: 4.53736
Sterimol/B4: 7.0191	Sterimol/L: 17.3628

Surface and Volume Properties
Accessible surface: 567.229	Positive charged surface: 320.173	Negative charged surface: 247.057	Volume: 301.125
Hydrophobic surface: 405.183	Hydrophilic surface: 162.046

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01296346
ENAMINE-ZINC03177570