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MMsINC code: MMs02922055

Type: Neutral
Formula: C₂₄H₁₈N₂O₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(/C(=O)Nc1ccccc1C(O)=O)\C#N

InChI:

InChI=1/C24H18N2O4/c25-15-19(23(27)26-22-9-5-4-8-21(22)24(28)29)14-17-10-12-20(13-11-17)30-16-18-6-2-1-3-7-18/h1-14H,16H2,(H,26,27)(H,28,29)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.205 kcal/mol

Physical Properties
Molecular Weight: 398.418 g/mol	logS: -6.03533	SlogP: 4.77588	Reactive groups: 0

Topological Properties
Globularity: 0.0511867	Sterimol/B1: 3.08969	Sterimol/B2: 3.93133	Sterimol/B3: 4.27474
Sterimol/B4: 7.86342	Sterimol/L: 18.7184

Surface and Volume Properties
Accessible surface: 689.192	Positive charged surface: 382.828	Negative charged surface: 306.365	Volume: 376.875
Hydrophobic surface: 517.713	Hydrophilic surface: 171.479

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02922056
PUBCHEM-ZINC02774342