MMsINC Database Search


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

MMsINC code: MMs00002540

Type: Neutral
Formula: C₁₇H₁₁NO₇

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(OC)ccc4)c2OC1)C(O)=O

InChI:

InChI=1/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.692 kcal/mol

Physical Properties
Molecular Weight: 341.275 g/mol	logS: -5.90575	SlogP: 3.3367	Reactive groups: 0

Topological Properties
Globularity: 0.0242553	Sterimol/B1: 2.70543	Sterimol/B2: 2.96103	Sterimol/B3: 4.62535
Sterimol/B4: 7.1231	Sterimol/L: 13.2441

Surface and Volume Properties
Accessible surface: 515.074	Positive charged surface: 294.777	Negative charged surface: 195.878	Volume: 276.75
Hydrophobic surface: 336.774	Hydrophilic surface: 178.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00002541
ACROSORGANICS-ZINC00000052