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MMsINC code: MMs03403724

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

OC(=O)/C(/NC(=O)c1ccccc1)=C\C(=C\c1ccccc1)\C

InChI:

InChI=1/C19H17NO3/c1-14(12-15-8-4-2-5-9-15)13-17(19(22)23)20-18(21)16-10-6-3-7-11-16/h2-13H,1H3,(H,20,21)(H,22,23)/b14-12-,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.092 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.01579	SlogP: 3.4884	Reactive groups: 0

Topological Properties
Globularity: 0.170122	Sterimol/B1: 2.34584	Sterimol/B2: 3.29708	Sterimol/B3: 4.99176
Sterimol/B4: 8.4824	Sterimol/L: 14.2195

Surface and Volume Properties
Accessible surface: 539.964	Positive charged surface: 320.305	Negative charged surface: 219.659	Volume: 299.5
Hydrophobic surface: 457.394	Hydrophilic surface: 82.57

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs03403725
PUBCHEM-ZINC05828171