MMsINC Database Search


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MMsINC code: MMs01824697

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

Oc1ccc(N\C(=C\C(=O)C(OC(C)C)=O)\c2ccccc2)cc1

InChI:

InChI=1/C19H19NO4/c1-13(2)24-19(23)18(22)12-17(14-6-4-3-5-7-14)20-15-8-10-16(21)11-9-15/h3-13,20-21H,1-2H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.655 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.5526	SlogP: 3.3659	Reactive groups: 1

Topological Properties
Globularity: 0.108461	Sterimol/B1: 3.33993	Sterimol/B2: 4.01227	Sterimol/B3: 4.34069
Sterimol/B4: 6.32042	Sterimol/L: 16.8649

Surface and Volume Properties
Accessible surface: 603.171	Positive charged surface: 367.121	Negative charged surface: 236.05	Volume: 313.875
Hydrophobic surface: 437.395	Hydrophilic surface: 165.776

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.