MMsINC Database Search


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MMsINC code: MMs00081076

Type: Ionized
Formula: C₁₄H₇NO₇-2

SMILES:

O(c1cc(C(=O)[O-])c(cc1)C(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H9NO7/c16-13(17)11-6-5-10(7-12(11)14(18)19)22-9-3-1-8(2-4-9)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)=98.415 kcal/mol

Physical Properties
Molecular Weight: 301.21 g/mol	logS: -4.41752	SlogP: 0.1141	Reactive groups: 0

Topological Properties
Globularity: 0.119436	Sterimol/B1: 2.66327	Sterimol/B2: 4.42668	Sterimol/B3: 4.69619
Sterimol/B4: 5.25353	Sterimol/L: 15.1237

Surface and Volume Properties
Accessible surface: 488.518	Positive charged surface: 161.55	Negative charged surface: 326.969	Volume: 245.125
Hydrophobic surface: 246.89	Hydrophilic surface: 241.628

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:

MMs00081075
ASINEX-ZINC00135846