MMsINC Database Search


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MMsINC code: MMs02710254

Type: Neutral
Formula: C₁₈H₁₂N₂O₃

SMILES:

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

InChI:

InChI=1/C18H12N2O3/c19-10-14-1-5-15(6-2-14)16(11-20)9-13-3-7-17(8-4-13)23-12-18(21)22/h1-9H,12H2,(H,21,22)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3861 kcal/mol

Physical Properties
Molecular Weight: 304.305 g/mol	logS: -4.41627	SlogP: 3.08587	Reactive groups: 0

Topological Properties
Globularity: 0.0178591	Sterimol/B1: 2.63051	Sterimol/B2: 3.02964	Sterimol/B3: 3.90918
Sterimol/B4: 4.87332	Sterimol/L: 20.5404

Surface and Volume Properties
Accessible surface: 562.18	Positive charged surface: 292.58	Negative charged surface: 269.6	Volume: 287.125
Hydrophobic surface: 318.529	Hydrophilic surface: 243.651

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02710255
PUBCHEM-ZINC00583121