MMsINC Database Search


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

MMsINC code: MMs02545649

Type: Neutral
Formula: C₁₅H₁₄N₂O₄

SMILES:

O(C)c1ncc(NC(=O)c2ccccc2CC(O)=O)cc1

InChI:

InChI=1/C15H14N2O4/c1-21-13-7-6-11(9-16-13)17-15(20)12-5-3-2-4-10(12)8-14(18)19/h2-7,9H,8H2,1H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8347 kcal/mol

Physical Properties
Molecular Weight: 286.287 g/mol	logS: -2.48924	SlogP: 1.96957	Reactive groups: 0

Topological Properties
Globularity: 0.0287581	Sterimol/B1: 2.64223	Sterimol/B2: 3.54971	Sterimol/B3: 4.70204
Sterimol/B4: 5.82	Sterimol/L: 16.1377

Surface and Volume Properties
Accessible surface: 510.529	Positive charged surface: 342.746	Negative charged surface: 167.783	Volume: 264
Hydrophobic surface: 380.285	Hydrophilic surface: 130.244

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

MMs02545650
OAKWOOD-ZINC02543625