MMsINC Database Search


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

MMsINC code: MMs00295075

Type: Neutral
Formula: C₁₅H₁₈N₂O₆

SMILES:

O(C)c1cc2c(NC(=O)C(C(=O)NCCCO)=C2O)cc1OC

InChI:

InChI=1/C15H18N2O6/c1-22-10-6-8-9(7-11(10)23-2)17-15(21)12(13(8)19)14(20)16-4-3-5-18/h6-7,18H,3-5H2,1-2H3,(H,16,20)(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6645 kcal/mol

Physical Properties
Molecular Weight: 322.317 g/mol	logS: -2.17142	SlogP: 0.4236	Reactive groups: 0

Topological Properties
Globularity: 0.0370432	Sterimol/B1: 2.2829	Sterimol/B2: 3.41526	Sterimol/B3: 3.87905
Sterimol/B4: 8.50025	Sterimol/L: 18.213

Surface and Volume Properties
Accessible surface: 570.841	Positive charged surface: 426.473	Negative charged surface: 144.368	Volume: 287.125
Hydrophobic surface: 361.358	Hydrophilic surface: 209.483

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.