MMsINC Database Search


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MMsINC code: MMs01793248

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(C)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.089 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -4.57092	SlogP: 3.3293	Reactive groups: 0

Topological Properties
Globularity: 0.0800308	Sterimol/B1: 2.57519	Sterimol/B2: 4.2658	Sterimol/B3: 6.01146
Sterimol/B4: 6.74189	Sterimol/L: 14.2696

Surface and Volume Properties
Accessible surface: 563.785	Positive charged surface: 327.249	Negative charged surface: 236.536	Volume: 315
Hydrophobic surface: 401.944	Hydrophilic surface: 161.841

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01793249
IBS-ZINC02132556