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MMsINC code: MMs02219990

Type: Neutral
Formula: C₁₃H₉NO₄

SMILES:

OC(=O)c1ccccc1-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H9NO4/c15-13(16)12-4-2-1-3-11(12)9-5-7-10(8-6-9)14(17)18/h1-8H,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9737 kcal/mol

Physical Properties
Molecular Weight: 243.218 g/mol	logS: -4.57089	SlogP: 2.96	Reactive groups: 0

Topological Properties
Globularity: 0.0714829	Sterimol/B1: 2.4321	Sterimol/B2: 2.66491	Sterimol/B3: 3.3334
Sterimol/B4: 6.979	Sterimol/L: 13.5114

Surface and Volume Properties
Accessible surface: 429.577	Positive charged surface: 201.802	Negative charged surface: 225.264	Volume: 213.375
Hydrophobic surface: 271.218	Hydrophilic surface: 158.359

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

MMs02219991
NCID-ZINC01556569