MMsINC Database Search


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

MMsINC code: MMs00434049

Type: Neutral
Formula: C₁₄H₁₄N₂O₆

SMILES:

O(C)c1cc(ccc1O)\C=C/1\NC(=O)N(CC(OC)=O)C\1=O

InChI:

InChI=1/C14H14N2O6/c1-21-11-6-8(3-4-10(11)17)5-9-13(19)16(14(20)15-9)7-12(18)22-2/h3-6,17H,7H2,1-2H3,(H,15,20)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6989 kcal/mol

Physical Properties
Molecular Weight: 306.274 g/mol	logS: -2.47036	SlogP: 0.4665	Reactive groups: 1

Topological Properties
Globularity: 0.0449464	Sterimol/B1: 2.90634	Sterimol/B2: 3.55445	Sterimol/B3: 4.29855
Sterimol/B4: 5.50729	Sterimol/L: 16.4753

Surface and Volume Properties
Accessible surface: 528.719	Positive charged surface: 380.628	Negative charged surface: 148.091	Volume: 265.5
Hydrophobic surface: 332.794	Hydrophilic surface: 195.925

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.