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MMsINC code: MMs00726229

Type: Ionized
Formula: C₂₃H₁₅N₂O₅-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccc(cc1)\C=C(\C#N)/c1ccc([N+](=O)[O
-])cc1

InChI:

InChI=1/C23H16N2O5/c24-14-20(18-6-8-21(9-7-18)25(28)29)12-16-4-10-22(11-5-16)30-15-17-2-1-3-19(13-17)23(26)27/h1-13H,15H2,(H,26,27)/p-1/b20-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.755 kcal/mol

Physical Properties
Molecular Weight: 399.382 g/mol	logS: -6.85748	SlogP: 3.86788	Reactive groups: 0

Topological Properties
Globularity: 0.0842076	Sterimol/B1: 2.54718	Sterimol/B2: 4.99901	Sterimol/B3: 5.32561
Sterimol/B4: 6.50496	Sterimol/L: 19.4206

Surface and Volume Properties
Accessible surface: 674.985	Positive charged surface: 309.19	Negative charged surface: 365.795	Volume: 371
Hydrophobic surface: 422.921	Hydrophilic surface: 252.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00726228
CHEMBRIDGE-ZINC02846780