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MMsINC code: MMs02181900

Type: Neutral
Formula: C₁₃H₉NO₄

SMILES:

OC(=O)c1ccc(cc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H9NO4/c15-13(16)10-6-4-9(5-7-10)11-2-1-3-12(8-11)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)=75.2555 kcal/mol

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

Topological Properties
Globularity: 5.86135e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.10328	Sterimol/B3: 2.45971
Sterimol/B4: 6.51822	Sterimol/L: 14.6024

Surface and Volume Properties
Accessible surface: 434.048	Positive charged surface: 172.377	Negative charged surface: 250.6	Volume: 213.625
Hydrophobic surface: 256.985	Hydrophilic surface: 177.063

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

MMs02181901
MDPI-ZINC03848626