MMsINC Database Search


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

MMsINC code: MMs01489237

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.761 kcal/mol

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

Topological Properties
Globularity: 0.0484109	Sterimol/B1: 2.18311	Sterimol/B2: 2.32165	Sterimol/B3: 5.46448
Sterimol/B4: 6.83245	Sterimol/L: 19.1727

Surface and Volume Properties
Accessible surface: 606.953	Positive charged surface: 350.314	Negative charged surface: 256.639	Volume: 310.5
Hydrophobic surface: 466.9	Hydrophilic surface: 140.053

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.