MMsINC Database Search


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

MMsINC code: MMs00002541

Type: Ionized
Formula: C₁₇H₁₀NO₇-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.346 kcal/mol

Physical Properties
Molecular Weight: 340.267 g/mol	logS: -6.1662	SlogP: 2.002	Reactive groups: 0

Topological Properties
Globularity: 0.0234816	Sterimol/B1: 3.14772	Sterimol/B2: 3.28745	Sterimol/B3: 5.45006
Sterimol/B4: 5.77651	Sterimol/L: 13.4823

Surface and Volume Properties
Accessible surface: 510.617	Positive charged surface: 265.494	Negative charged surface: 224.225	Volume: 278.375
Hydrophobic surface: 330.851	Hydrophilic surface: 179.766

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00002540
ACROSORGANICS-ZINC00000052