MMsINC Database Search


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

MMsINC code: MMs02347240

Type: Neutral
Formula: C₉H₇NO₇

SMILES:

O(C)c1cc(C(O)=O)c([N+](=O)[O-])cc1C(O)=O

InChI:

InChI=1/C9H7NO7/c1-17-7-3-4(8(11)12)6(10(15)16)2-5(7)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7411 kcal/mol

Physical Properties
Molecular Weight: 241.155 g/mol	logS: -2.16429	SlogP: 0.9998	Reactive groups: 0

Topological Properties
Globularity: 0.0227277	Sterimol/B1: 2.05548	Sterimol/B2: 2.59161	Sterimol/B3: 2.65945
Sterimol/B4: 7.66824	Sterimol/L: 10.7293

Surface and Volume Properties
Accessible surface: 402.581	Positive charged surface: 228.143	Negative charged surface: 174.438	Volume: 184.625
Hydrophobic surface: 148.784	Hydrophilic surface: 253.797

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02347241
NCID-ZINC01722893