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MMsINC code: MMs02136893

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

OC(=O)\C(=C\c1cc([N+](=O)[O-])ccc1)\c1ccccc1

InChI:

InChI=1/C15H11NO4/c17-15(18)14(12-6-2-1-3-7-12)10-11-5-4-8-13(9-11)16(19)20/h1-10H,(H,17,18)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6478 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -4.42782	SlogP: 3.22	Reactive groups: 0

Topological Properties
Globularity: 0.0558738	Sterimol/B1: 2.49344	Sterimol/B2: 3.97281	Sterimol/B3: 3.99348
Sterimol/B4: 4.73591	Sterimol/L: 15.3819

Surface and Volume Properties
Accessible surface: 483.904	Positive charged surface: 235.411	Negative charged surface: 248.493	Volume: 244
Hydrophobic surface: 331.766	Hydrophilic surface: 152.138

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

MMs02136894
MAYBRIDGE-ZINC00129280