MMsINC Database Search


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MMsINC code: MMs01826368

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(OCC=C)=O

InChI:

InChI=1/C19H17NO4/c1-2-12-24-19(23)17(13-14-8-10-16(21)11-9-14)20-18(22)15-6-4-3-5-7-15/h2-11,13,21H,1,12H2,(H,20,22)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.082 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.41273	SlogP: 2.8923	Reactive groups: 0

Topological Properties
Globularity: 0.0593794	Sterimol/B1: 3.00049	Sterimol/B2: 3.69467	Sterimol/B3: 4.58674
Sterimol/B4: 7.98129	Sterimol/L: 16.0906

Surface and Volume Properties
Accessible surface: 585.507	Positive charged surface: 325.936	Negative charged surface: 259.571	Volume: 312.75
Hydrophobic surface: 417.044	Hydrophilic surface: 168.463

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.