MMsINC Database Search


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

MMsINC code: MMs02548524

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)N1CCC(N2CCCC2C(O)=O)CC1

InChI:

InChI=1/C18H24N2O4/c21-17(22)16-7-4-10-20(16)15-8-11-19(12-9-15)18(23)24-13-14-5-2-1-3-6-14/h1-3,5-6,15-16H,4,7-13H2,(H,21,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4234 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -2.50033	SlogP: 2.603	Reactive groups: 0

Topological Properties
Globularity: 0.053459	Sterimol/B1: 3.43017	Sterimol/B2: 3.74934	Sterimol/B3: 3.88861
Sterimol/B4: 6.70323	Sterimol/L: 16.8493

Surface and Volume Properties
Accessible surface: 595.457	Positive charged surface: 419.843	Negative charged surface: 175.614	Volume: 321.75
Hydrophobic surface: 479.736	Hydrophilic surface: 115.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.