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MMsINC code: MMs03567455

Type: Neutral
Formula: C₁₉H₁₆N₂O₄

SMILES:

O(CC)c1ccc(cc1)\C=C(/C(=O)Nc1cc(ccc1)C(O)=O)\C#N

InChI:

InChI=1/C19H16N2O4/c1-2-25-17-8-6-13(7-9-17)10-15(12-20)18(22)21-16-5-3-4-14(11-16)19(23)24/h3-11H,2H2,1H3,(H,21,22)(H,23,24)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.356 kcal/mol

Physical Properties
Molecular Weight: 336.347 g/mol	logS: -4.59464	SlogP: 3.32918	Reactive groups: 0

Topological Properties
Globularity: 0.0358136	Sterimol/B1: 2.75559	Sterimol/B2: 3.35089	Sterimol/B3: 4.45517
Sterimol/B4: 9.15274	Sterimol/L: 15.9525

Surface and Volume Properties
Accessible surface: 587.293	Positive charged surface: 342.039	Negative charged surface: 245.254	Volume: 314.375
Hydrophobic surface: 373.519	Hydrophilic surface: 213.774

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

MMs03567456
PUBCHEM-ZINC06155597