MMsINC Database Search


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

MMsINC code: MMs02314132

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

O(C1(CC)C(=O)NC(=O)NC1=O)c1ccccc1

InChI:

InChI=1/C12H12N2O4/c1-2-12(18-8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6488 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -2.90149	SlogP: 0.5802	Reactive groups: 0

Topological Properties
Globularity: 0.152338	Sterimol/B1: 3.65595	Sterimol/B2: 4.01412	Sterimol/B3: 4.20606
Sterimol/B4: 5.70056	Sterimol/L: 12.1968

Surface and Volume Properties
Accessible surface: 417.903	Positive charged surface: 214.984	Negative charged surface: 202.919	Volume: 212.875
Hydrophobic surface: 244.464	Hydrophilic surface: 173.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.