MMsINC Database Search


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

MMsINC code: MMs01337403

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C18H18N2O4/c1-12-4-3-5-16(10-12)20-17(22)11-24-18(23)14-6-8-15(9-7-14)19-13(2)21/h3-10H,11H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.312 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.44641	SlogP: 2.74892	Reactive groups: 0

Topological Properties
Globularity: 0.0132963	Sterimol/B1: 2.27709	Sterimol/B2: 3.73448	Sterimol/B3: 4.4972
Sterimol/B4: 4.57456	Sterimol/L: 21.215

Surface and Volume Properties
Accessible surface: 613.34	Positive charged surface: 367.105	Negative charged surface: 246.234	Volume: 312.5
Hydrophobic surface: 475.961	Hydrophilic surface: 137.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.