MMsINC Database Search


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

MMsINC code: MMs00434111

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

O(C)c1cc(ccc1)\C=C/1\NC(=O)N(CC(OC)=O)C\1=O

InChI:

InChI=1/C14H14N2O5/c1-20-10-5-3-4-9(6-10)7-11-13(18)16(14(19)15-11)8-12(17)21-2/h3-7H,8H2,1-2H3,(H,15,19)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0858 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -2.83231	SlogP: 0.7609	Reactive groups: 1

Topological Properties
Globularity: 0.112756	Sterimol/B1: 2.27242	Sterimol/B2: 2.51798	Sterimol/B3: 4.84497
Sterimol/B4: 7.67152	Sterimol/L: 14.2315

Surface and Volume Properties
Accessible surface: 514.78	Positive charged surface: 360.038	Negative charged surface: 154.742	Volume: 258.5
Hydrophobic surface: 366.861	Hydrophilic surface: 147.919

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.