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MMsINC code: MMs00729492

Type: Ionized
Formula: C₂₀H₁₁N₂O₅-

SMILES:

o1c(ccc1\C=C(/C#N)\c1cc([N+](=O)[O-])ccc1)-c1cc(ccc1)C(=O)[O
-]

InChI:

InChI=1/C20H12N2O5/c21-12-16(13-3-2-6-17(10-13)22(25)26)11-18-7-8-19(27-18)14-4-1-5-15(9-14)20(23)24/h1-11H,(H,23,24)/p-1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7723 kcal/mol

Physical Properties
Molecular Weight: 359.317 g/mol	logS: -7.18595	SlogP: 3.28248	Reactive groups: 0

Topological Properties
Globularity: 0.0650067	Sterimol/B1: 3.94916	Sterimol/B2: 4.84509	Sterimol/B3: 4.93216
Sterimol/B4: 5.75564	Sterimol/L: 17.676

Surface and Volume Properties
Accessible surface: 604.003	Positive charged surface: 246.684	Negative charged surface: 357.32	Volume: 321.875
Hydrophobic surface: 378.246	Hydrophilic surface: 225.757

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00729491
CHEMBRIDGE-ZINC02866032