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MMsINC code: MMs02639323

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

o1c(ccc1\C=C\[N+](=O)[O-])-c1cccc(C(O)=O)c1C

InChI:

InChI=1/C14H11NO5/c1-9-11(3-2-4-12(9)14(16)17)13-6-5-10(20-13)7-8-15(18)19/h2-8H,1H3,(H,16,17)/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1022 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -4.98179	SlogP: 3.20062	Reactive groups: 1

Topological Properties
Globularity: 0.0616489	Sterimol/B1: 2.20829	Sterimol/B2: 3.26764	Sterimol/B3: 4.06256
Sterimol/B4: 5.99463	Sterimol/L: 14.873

Surface and Volume Properties
Accessible surface: 484.998	Positive charged surface: 239.905	Negative charged surface: 245.093	Volume: 244.25
Hydrophobic surface: 305.282	Hydrophilic surface: 179.716

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

MMs02639324
PUBCHEM-ZINC00205455