MMsINC Database Search


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

ASINEX-ZINC00780894

MMsINC code: MMs00160731

Type: Tautomer
Formula: C₂₀H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1)C(=O)C=1C(N(CCC(O)=O)C(=O)C=1O)c1ncccc1

InChI:

InChI=1/C20H18N2O6/c1-28-13-7-5-12(6-8-13)18(25)16-17(14-4-2-3-10-21-14)22(11-9-15(23)24)20(27)19(16)26/h2-8,10,17,26H,9,11H2,1H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6534 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 382.372 g/mol	logS: -2.68552	SlogP: 2.2387	Reactive groups: 1

Topological Properties
Globularity: 0.239863	Sterimol/B1: 3.29466	Sterimol/B2: 3.92405	Sterimol/B3: 7.11352
Sterimol/B4: 8.18175	Sterimol/L: 14.7081

Surface and Volume Properties
Accessible surface: 626.005	Positive charged surface: 386.29	Negative charged surface: 239.715	Volume: 341.5
Hydrophobic surface: 409.652	Hydrophilic surface: 216.353

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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:

Parent related molecule:

MMs00160730
ASINEX-ZINC00780894