MMsINC Database Search


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

MMsINC code: MMs00353633

Type: Neutral
Formula: C₁₃H₁₄N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1)C1(O)C(=O)NC(=O)NC1=O

InChI:

InChI=1/C13H14N2O5/c1-7(2)20-9-5-3-8(4-6-9)13(19)10(16)14-12(18)15-11(13)17/h3-7,19H,1-2H3,(H2,14,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4504 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -2.79795	SlogP: 0.3389	Reactive groups: 0

Topological Properties
Globularity: 0.0969542	Sterimol/B1: 2.61247	Sterimol/B2: 3.91422	Sterimol/B3: 4.31845
Sterimol/B4: 4.87944	Sterimol/L: 13.8082

Surface and Volume Properties
Accessible surface: 477.824	Positive charged surface: 274.884	Negative charged surface: 202.94	Volume: 242.125
Hydrophobic surface: 222.288	Hydrophilic surface: 255.536

Pharmacophoric Properties
Hydrogen bond donors: 3	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.