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MMsINC code: MMs01747477

Type: Neutral
Formula: C₁₂H₉NO₅

SMILES:

o1c(ccc1C(O)=O)-c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C12H9NO5/c1-7-2-3-8(6-9(7)13(16)17)10-4-5-11(18-10)12(14)15/h2-6H,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8368 kcal/mol

Physical Properties
Molecular Weight: 247.206 g/mol	logS: -4.45173	SlogP: 2.86142	Reactive groups: 0

Topological Properties
Globularity: 0.0078037	Sterimol/B1: 2.42321	Sterimol/B2: 2.5077	Sterimol/B3: 4.05021
Sterimol/B4: 5.10483	Sterimol/L: 13.8851

Surface and Volume Properties
Accessible surface: 443.96	Positive charged surface: 205.938	Negative charged surface: 238.022	Volume: 212
Hydrophobic surface: 261.331	Hydrophilic surface: 182.629

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01747478
IBS-ZINC00530150