MMsINC Database Search


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MMsINC code: MMs03480151

Type: Neutral
Formula: C₂₁H₁₂N₂O₃

SMILES:

o1c(ccc1\C=C(/C#N)\c1ccc(cc1)C#N)-c1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H12N2O3/c22-12-14-4-6-15(7-5-14)18(13-23)11-19-8-9-20(26-19)16-2-1-3-17(10-16)21(24)25/h1-11H,(H,24,25)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7021 kcal/mol

Physical Properties
Molecular Weight: 340.338 g/mol	logS: -6.4862	SlogP: 4.58067	Reactive groups: 0

Topological Properties
Globularity: 0.0254455	Sterimol/B1: 3.28877	Sterimol/B2: 3.45375	Sterimol/B3: 4.44573
Sterimol/B4: 6.48228	Sterimol/L: 18.8984

Surface and Volume Properties
Accessible surface: 594.879	Positive charged surface: 297.985	Negative charged surface: 296.894	Volume: 321.125
Hydrophobic surface: 375.667	Hydrophilic surface: 219.212

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03480152
PUBCHEM-ZINC05996167