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MMsINC code: MMs00828580

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1C(O)=O)\C=C(\C(=O)Nc1cccc(C)c1C)/C#N

InChI:

InChI=1/C20H18N2O4/c1-12-5-4-6-17(13(12)2)22-19(23)15(11-21)9-14-7-8-18(26-3)16(10-14)20(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.617 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.90182	SlogP: 3.55592	Reactive groups: 0

Topological Properties
Globularity: 0.0996464	Sterimol/B1: 3.01347	Sterimol/B2: 3.92177	Sterimol/B3: 4.32776
Sterimol/B4: 8.47966	Sterimol/L: 15.5268

Surface and Volume Properties
Accessible surface: 601.945	Positive charged surface: 377.699	Negative charged surface: 224.246	Volume: 331.75
Hydrophobic surface: 427.643	Hydrophilic surface: 174.302

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

MMs00828581
CHEMBRIDGE-ZINC05024326