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MMsINC code: MMs00784330

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(CC)c1ccc(cc1)C(=O)\C=C(/Nc1ccc(OC)cc1)\C(O)=O

InChI:

InChI=1/C19H19NO5/c1-3-25-16-8-4-13(5-9-16)18(21)12-17(19(22)23)20-14-6-10-15(24-2)11-7-14/h4-12,20H,3H2,1-2H3,(H,22,23)/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.934 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.27577	SlogP: 3.3572	Reactive groups: 1

Topological Properties
Globularity: 0.0658013	Sterimol/B1: 3.39144	Sterimol/B2: 4.15162	Sterimol/B3: 4.9307
Sterimol/B4: 5.98943	Sterimol/L: 19.7091

Surface and Volume Properties
Accessible surface: 619.143	Positive charged surface: 396.918	Negative charged surface: 222.225	Volume: 323.25
Hydrophobic surface: 456.087	Hydrophilic surface: 163.056

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

MMs00784331
CHEMBRIDGE-ZINC04754655