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MMsINC code: MMs02445196

Type: Neutral
Formula: C₁₅H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C15H11NO4/c17-15(18)13-10-12(8-9-14(13)16(19)20)7-6-11-4-2-1-3-5-11/h1-10H,(H,17,18)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.208 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -5.01869	SlogP: 3.4634	Reactive groups: 0

Topological Properties
Globularity: 0.103847	Sterimol/B1: 2.64123	Sterimol/B2: 3.24414	Sterimol/B3: 4.11296
Sterimol/B4: 6.55467	Sterimol/L: 13.351

Surface and Volume Properties
Accessible surface: 457.001	Positive charged surface: 223.517	Negative charged surface: 233.483	Volume: 240.75
Hydrophobic surface: 300.84	Hydrophilic surface: 156.161

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

MMs02445197
NCID-ZINC05160214