MMsINC Database Search


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

MMsINC code: MMs03020287

Type: Ionized
Formula: C₁₇H₁₀NO₈-

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(OC)c(O)cc4)c2OC1)C(=O)[O-]

InChI:

InChI=1/C17H11NO8/c1-24-15-8-4-10(18(22)23)13-9(17(20)21)5-12-16(26-6-25-12)14(13)7(8)2-3-11(15)19/h2-5,19H,6H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.722 kcal/mol

Physical Properties
Molecular Weight: 356.266 g/mol	logS: -5.80425	SlogP: 1.7076	Reactive groups: 0

Topological Properties
Globularity: 0.0448233	Sterimol/B1: 2.11645	Sterimol/B2: 4.14702	Sterimol/B3: 4.94823
Sterimol/B4: 6.211	Sterimol/L: 12.8177

Surface and Volume Properties
Accessible surface: 516.318	Positive charged surface: 256.92	Negative charged surface: 238.231	Volume: 284.375
Hydrophobic surface: 290.117	Hydrophilic surface: 226.201

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03020286
PUBCHEM-ZINC03606156