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MMsINC code: MMs00729497

Type: Neutral
Formula: C₂₃H₁₆N₂O₅

SMILES:

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

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)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.462 kcal/mol

Physical Properties
Molecular Weight: 400.39 g/mol	logS: -6.59703	SlogP: 5.20258	Reactive groups: 0

Topological Properties
Globularity: 0.0780718	Sterimol/B1: 2.67834	Sterimol/B2: 4.41051	Sterimol/B3: 5.68112
Sterimol/B4: 6.68167	Sterimol/L: 18.3869

Surface and Volume Properties
Accessible surface: 668.261	Positive charged surface: 323.46	Negative charged surface: 344.801	Volume: 368.25
Hydrophobic surface: 407.556	Hydrophilic surface: 260.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00729498
CHEMBRIDGE-ZINC02866104