MMsINC Database Search


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

MMsINC code: MMs00559204

Type: Neutral
Formula: C₁₈H₁₈N₂O₆

SMILES:

O(C)c1ccc(cc1)CC(=O)NC(CC(O)=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C18H18N2O6/c1-26-15-7-5-12(6-8-15)9-17(21)19-16(11-18(22)23)13-3-2-4-14(10-13)20(24)25/h2-8,10,16H,9,11H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8042 kcal/mol

Physical Properties
Molecular Weight: 358.35 g/mol	logS: -4.07875	SlogP: 2.57357	Reactive groups: 0

Topological Properties
Globularity: 0.116105	Sterimol/B1: 3.66107	Sterimol/B2: 5.24865	Sterimol/B3: 5.55985
Sterimol/B4: 7.36513	Sterimol/L: 15.5204

Surface and Volume Properties
Accessible surface: 615.928	Positive charged surface: 355.157	Negative charged surface: 260.771	Volume: 323.875
Hydrophobic surface: 406.28	Hydrophilic surface: 209.648

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00559205
CHEMBLOCK-ZINC04580685