MMsINC Database Search


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MMsINC code: MMs03177299

Type: Ionized
Formula: C₁₇H₁₀NO₆-

SMILES:

O(c1cc(C(=O)[O-])c(O)c2c1cccc2)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H11NO6/c19-16-13-4-2-1-3-12(13)15(9-14(16)17(20)21)24-11-7-5-10(6-8-11)18(22)23/h1-9,19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6493 kcal/mol

Physical Properties
Molecular Weight: 324.268 g/mol	logS: -5.7036	SlogP: 2.6094	Reactive groups: 0

Topological Properties
Globularity: 0.101067	Sterimol/B1: 2.55895	Sterimol/B2: 3.96076	Sterimol/B3: 4.16563
Sterimol/B4: 8.65707	Sterimol/L: 14.862

Surface and Volume Properties
Accessible surface: 510.539	Positive charged surface: 212.214	Negative charged surface: 290.172	Volume: 275
Hydrophobic surface: 318.585	Hydrophilic surface: 191.954

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

MMs03177298
PUBCHEM-ZINC04831606