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MMsINC code: MMs03135407

Type: Neutral
Formula: C₁₆H₁₃NO₄

SMILES:

OC(=O)\C(=C\c1ccccc1[N+](=O)[O-])\c1ccccc1C

InChI:

InChI=1/C16H13NO4/c1-11-6-2-4-8-13(11)14(16(18)19)10-12-7-3-5-9-15(12)17(20)21/h2-10H,1H3,(H,18,19)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.48 kcal/mol

Physical Properties
Molecular Weight: 283.283 g/mol	logS: -4.90174	SlogP: 3.52842	Reactive groups: 0

Topological Properties
Globularity: 0.156144	Sterimol/B1: 2.8967	Sterimol/B2: 3.54494	Sterimol/B3: 5.13295
Sterimol/B4: 5.61519	Sterimol/L: 14.2556

Surface and Volume Properties
Accessible surface: 484.352	Positive charged surface: 247.544	Negative charged surface: 236.808	Volume: 259.375
Hydrophobic surface: 354.851	Hydrophilic surface: 129.501

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

MMs03135408
PUBCHEM-ZINC04566989