MMsINC Database Search


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

MMsINC code: MMs01870340

Type: Neutral
Formula: C₁₃H₁₂N₂O₅

SMILES:

O=C1N(c2ccc(cc2)C(OCC)=O)C(=O)NC(=O)C1

InChI:

InChI=1/C13H12N2O5/c1-2-20-12(18)8-3-5-9(6-4-8)15-11(17)7-10(16)14-13(15)19/h3-6H,2,7H2,1H3,(H,14,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1261 kcal/mol

Physical Properties
Molecular Weight: 276.248 g/mol	logS: -2.83652	SlogP: 0.8362	Reactive groups: 0

Topological Properties
Globularity: 0.0561424	Sterimol/B1: 2.21576	Sterimol/B2: 3.94909	Sterimol/B3: 3.9589
Sterimol/B4: 5.37806	Sterimol/L: 16.8996

Surface and Volume Properties
Accessible surface: 499.888	Positive charged surface: 293.233	Negative charged surface: 206.654	Volume: 239.125
Hydrophobic surface: 284.314	Hydrophilic surface: 215.574

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.