MMsINC Database Search


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

MMsINC code: MMs03901540

Type: Ionized
Formula: C₁₆H₁₉N₂O₆-

SMILES:

O(C)c1c(OC)c2n(C)c(cc2cc1OC)C(=O)NC(C(=O)[O-])C

InChI:

InChI=1/C16H20N2O6/c1-8(16(20)21)17-15(19)10-6-9-7-11(22-3)13(23-4)14(24-5)12(9)18(10)2/h6-8H,1-5H3,(H,17,19)(H,20,21)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1846 kcal/mol

Physical Properties
Molecular Weight: 335.336 g/mol	logS: -2.60248	SlogP: 0.4315	Reactive groups: 0

Topological Properties
Globularity: 0.0574662	Sterimol/B1: 2.26953	Sterimol/B2: 4.24428	Sterimol/B3: 5.36516
Sterimol/B4: 5.62743	Sterimol/L: 16.4597

Surface and Volume Properties
Accessible surface: 577.809	Positive charged surface: 420.711	Negative charged surface: 151.979	Volume: 307
Hydrophobic surface: 426.384	Hydrophilic surface: 151.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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:

Parent related molecule:

MMs03901539
PUBCHEM-ZINC06911890