MMsINC Database Search


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

MMsINC code: MMs02984611

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])CC(\N=C\c1ccccc1O)C(O)=O

InChI:

InChI=1/C17H16N2O6/c1-25-16-7-6-11(9-14(16)19(23)24)8-13(17(21)22)18-10-12-4-2-3-5-15(12)20/h2-7,9-10,13,20H,8H2,1H3,(H,21,22)/b18-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.334 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -3.78963	SlogP: 2.42377	Reactive groups: 0

Topological Properties
Globularity: 0.179089	Sterimol/B1: 2.3463	Sterimol/B2: 2.80249	Sterimol/B3: 4.76079
Sterimol/B4: 10.7457	Sterimol/L: 13.5238

Surface and Volume Properties
Accessible surface: 570.485	Positive charged surface: 335.826	Negative charged surface: 234.658	Volume: 306.125
Hydrophobic surface: 365.287	Hydrophilic surface: 205.198

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

MMs02984612
PUBCHEM-ZINC03040432