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MMsINC code: MMs01684816

Type: Neutral
Formula: C₂₀H₁₄N₂O₄

SMILES:

OC(=O)c1cc([N+](=O)[O-])cnc1\C=C\c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H14N2O4/c23-20(24)18-12-17(22(25)26)13-21-19(18)11-8-14-6-9-16(10-7-14)15-4-2-1-3-5-15/h1-13H,(H,23,24)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.934 kcal/mol

Physical Properties
Molecular Weight: 346.342 g/mol	logS: -5.71295	SlogP: 4.5254	Reactive groups: 0

Topological Properties
Globularity: 0.000360849	Sterimol/B1: 2.17635	Sterimol/B2: 2.18069	Sterimol/B3: 4.73419
Sterimol/B4: 5.08272	Sterimol/L: 20.0042

Surface and Volume Properties
Accessible surface: 590.046	Positive charged surface: 270.476	Negative charged surface: 308.498	Volume: 316.875
Hydrophobic surface: 409.722	Hydrophilic surface: 180.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01684817
ENAMINE-ZINC06605692