MMsINC Database Search


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

MMsINC code: MMs01384375

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

o1cccc1C(=O)NC(C(OC(C(=O)NCc1ccccc1)C)=O)C

InChI:

InChI=1/C18H20N2O5/c1-12(20-17(22)15-9-6-10-24-15)18(23)25-13(2)16(21)19-11-14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3,(H,19,21)(H,20,22)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1036 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -4.28564	SlogP: 1.9124	Reactive groups: 0

Topological Properties
Globularity: 0.047402	Sterimol/B1: 2.19859	Sterimol/B2: 2.37362	Sterimol/B3: 5.4479
Sterimol/B4: 6.67112	Sterimol/L: 21.07

Surface and Volume Properties
Accessible surface: 649.823	Positive charged surface: 369.964	Negative charged surface: 279.858	Volume: 326.5
Hydrophobic surface: 486.622	Hydrophilic surface: 163.201

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

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.