MMsINC Database Search


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

MMsINC code: MMs03313648

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCCc1ncccc1)=O)CO

InChI:

InChI=1/C18H20N2O5/c21-12-16(17(22)25-13-14-6-2-1-3-7-14)20-18(23)24-11-9-15-8-4-5-10-19-15/h1-8,10,16,21H,9,11-13H2,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0699 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -2.53761	SlogP: 1.72097	Reactive groups: 0

Topological Properties
Globularity: 0.0299272	Sterimol/B1: 2.51999	Sterimol/B2: 3.58087	Sterimol/B3: 4.45736
Sterimol/B4: 5.5148	Sterimol/L: 21.568

Surface and Volume Properties
Accessible surface: 656.465	Positive charged surface: 431.245	Negative charged surface: 225.22	Volume: 325.875
Hydrophobic surface: 511.049	Hydrophilic surface: 145.416

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.