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MMsINC code: MMs02845621

Type: Neutral
Formula: C₁₇H₁₁NO₅

SMILES:

o1c(C(O)=O)c(c(-c2ccccc2)c1[N+](=O)[O-])-c1ccccc1

InChI:

InChI=1/C17H11NO5/c19-17(20)15-13(11-7-3-1-4-8-11)14(16(23-15)18(21)22)12-9-5-2-6-10-12/h1-10H,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4319 kcal/mol

Physical Properties
Molecular Weight: 309.277 g/mol	logS: -7.0601	SlogP: 4.22	Reactive groups: 0

Topological Properties
Globularity: 0.160968	Sterimol/B1: 2.47681	Sterimol/B2: 3.35811	Sterimol/B3: 3.84004
Sterimol/B4: 9.4453	Sterimol/L: 11.9744

Surface and Volume Properties
Accessible surface: 508.97	Positive charged surface: 258.396	Negative charged surface: 250.574	Volume: 274.125
Hydrophobic surface: 329.137	Hydrophilic surface: 179.833

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

MMs02845622
PUBCHEM-ZINC02005127