MMsINC Database Search


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

MMsINC code: MMs01489238

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)C(C(=O)Nc1ccccc1)C

InChI:

InChI=1/C18H18N2O4/c1-12(17(22)20-15-8-4-3-5-9-15)24-18(23)14-7-6-10-16(11-14)19-13(2)21/h3-12H,1-2H3,(H,19,21)(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8491 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.2997	SlogP: 2.829	Reactive groups: 0

Topological Properties
Globularity: 0.0404416	Sterimol/B1: 2.21385	Sterimol/B2: 2.25195	Sterimol/B3: 5.43635
Sterimol/B4: 6.86471	Sterimol/L: 19.4358

Surface and Volume Properties
Accessible surface: 608.157	Positive charged surface: 352.505	Negative charged surface: 255.652	Volume: 310
Hydrophobic surface: 468.19	Hydrophilic surface: 139.967

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.