MMsINC Database Search


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MMsINC code: MMs01973598

Type: Ionized
Formula: C₁₄H₇NO₇-2

SMILES:

o1c(ccc1C=C(C(=O)[O-])C(=O)[O-])-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H9NO7/c16-13(17)10(14(18)19)7-8-5-6-12(22-8)9-3-1-2-4-11(9)15(20)21/h1-7H,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.037 kcal/mol

Physical Properties
Molecular Weight: 301.21 g/mol	logS: -5.32341	SlogP: -0.262	Reactive groups: 0

Topological Properties
Globularity: 0.0522316	Sterimol/B1: 2.37755	Sterimol/B2: 2.5294	Sterimol/B3: 4.23807
Sterimol/B4: 6.8415	Sterimol/L: 13.7848

Surface and Volume Properties
Accessible surface: 478.846	Positive charged surface: 163.379	Negative charged surface: 315.466	Volume: 244.5
Hydrophobic surface: 245.717	Hydrophilic surface: 233.129

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs01973597
IFLAB-ZINC00091376