MMsINC Database Search


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

MMsINC code: MMs00853590

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(=O)C1C(=O)C)c1ncccc1

InChI:

InChI=1/C18H16N2O4/c1-11(21)15-16(12-6-8-13(24-2)9-7-12)20(18(23)17(15)22)14-5-3-4-10-19-14/h3-10,15-16H,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4138 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -2.92776	SlogP: 2.0479	Reactive groups: 0

Topological Properties
Globularity: 0.232918	Sterimol/B1: 2.50132	Sterimol/B2: 3.83045	Sterimol/B3: 4.40688
Sterimol/B4: 8.96548	Sterimol/L: 13.6447

Surface and Volume Properties
Accessible surface: 552.51	Positive charged surface: 338.105	Negative charged surface: 214.405	Volume: 298.75
Hydrophobic surface: 431.343	Hydrophilic surface: 121.167

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.