MMsINC Database Search


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MMsINC code: MMs00789888

Type: Neutral
Formula: C₁₈H₁₄N₂O₄

SMILES:

O(CC(O)=O)c1ccc(cc1)\C=C(\C(=O)Nc1ccccc1)/C#N

InChI:

InChI=1/C18H14N2O4/c19-11-14(18(23)20-15-4-2-1-3-5-15)10-13-6-8-16(9-7-13)24-12-17(21)22/h1-10H,12H2,(H,20,23)(H,21,22)/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.256 kcal/mol

Physical Properties
Molecular Weight: 322.32 g/mol	logS: -4.29387	SlogP: 2.69568	Reactive groups: 0

Topological Properties
Globularity: 0.0766679	Sterimol/B1: 2.54661	Sterimol/B2: 3.10852	Sterimol/B3: 3.5342
Sterimol/B4: 9.48341	Sterimol/L: 14.275

Surface and Volume Properties
Accessible surface: 582.862	Positive charged surface: 322.902	Negative charged surface: 259.96	Volume: 297.75
Hydrophobic surface: 379.267	Hydrophilic surface: 203.595

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

MMs00789889
CHEMBRIDGE-ZINC04812065