MMsINC Database Search


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

MMsINC code: MMs02616747

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-10(12(17)18)8-9-6-4-5-7-11(9)16(20)21/h4-7,10H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6893 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -3.437	SlogP: 2.11517	Reactive groups: 0

Topological Properties
Globularity: 0.174149	Sterimol/B1: 4.23852	Sterimol/B2: 4.439	Sterimol/B3: 5.33944
Sterimol/B4: 6.26074	Sterimol/L: 12.2197

Surface and Volume Properties
Accessible surface: 529.576	Positive charged surface: 294.682	Negative charged surface: 234.893	Volume: 278
Hydrophobic surface: 307.974	Hydrophilic surface: 221.602

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02616748
PEPTECH-ZINC02574693