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MMsINC code: MMs00799106

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C(=O)C)c1cc(C(O)=O)c(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C19H19NO5/c1-3-15(13-7-5-4-6-8-13)18(22)20-17-10-9-14(25-12(2)21)11-16(17)19(23)24/h4-11,15H,3H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0325 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -4.45625	SlogP: 3.4424	Reactive groups: 0

Topological Properties
Globularity: 0.0720439	Sterimol/B1: 2.60895	Sterimol/B2: 3.50152	Sterimol/B3: 5.00487
Sterimol/B4: 7.03817	Sterimol/L: 16.4954

Surface and Volume Properties
Accessible surface: 599.365	Positive charged surface: 355.304	Negative charged surface: 244.061	Volume: 322.5
Hydrophobic surface: 431.91	Hydrophilic surface: 167.455

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00799107
CHEMBRIDGE-ZINC04841859