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MMsINC code: MMs00729498

Type: Ionized
Formula: C₂₃H₁₅N₂O₅-

SMILES:

O(Cc1cc(ccc1)C(=O)[O-])c1ccc(cc1)\C=C(\C#N)/c1cc([N+](=O)[O-
])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.858 kcal/mol

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

Topological Properties
Globularity: 0.0734362	Sterimol/B1: 2.52709	Sterimol/B2: 4.69392	Sterimol/B3: 5.6136
Sterimol/B4: 6.13728	Sterimol/L: 18.0962

Surface and Volume Properties
Accessible surface: 676.857	Positive charged surface: 308.424	Negative charged surface: 368.432	Volume: 369.5
Hydrophobic surface: 425.38	Hydrophilic surface: 251.477

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:

MMs00729497
CHEMBRIDGE-ZINC02866104