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MMsINC code: MMs02191160

Type: Neutral
Formula: C₁₃H₉NO₄

SMILES:

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

InChI:

InChI=1/C13H9NO4/c15-13(16)11-7-2-1-5-9(11)10-6-3-4-8-12(10)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)=92.4807 kcal/mol

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

Topological Properties
Globularity: 0.182546	Sterimol/B1: 2.37922	Sterimol/B2: 3.62722	Sterimol/B3: 3.65144
Sterimol/B4: 6.67591	Sterimol/L: 12.1419

Surface and Volume Properties
Accessible surface: 413.343	Positive charged surface: 204.795	Negative charged surface: 207.163	Volume: 212.75
Hydrophobic surface: 285.393	Hydrophilic surface: 127.95

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

MMs02191161
NANOSIN-ZINC00240967