MMsINC Database Search


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

MMsINC code: MMs00008489

Type: Ionized
Formula: C₉H₈NO₆-

SMILES:

O(C)c1cc(C(=O)[O-])c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7029 kcal/mol

Physical Properties
Molecular Weight: 226.164 g/mol	logS: -2.50572	SlogP: -0.0245	Reactive groups: 0

Topological Properties
Globularity: 0.0521397	Sterimol/B1: 1.969	Sterimol/B2: 2.64577	Sterimol/B3: 2.99692
Sterimol/B4: 7.40447	Sterimol/L: 10.6516

Surface and Volume Properties
Accessible surface: 399.14	Positive charged surface: 222.869	Negative charged surface: 176.271	Volume: 183.75
Hydrophobic surface: 230.303	Hydrophilic surface: 168.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs00008488
ACROSORGANICS-ZINC01081136