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MMsINC code: MMs00913561

Type: Neutral
Formula: C₁₉H₁₉NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CC(CC(O)=O)c2ccccc2)cc1)C

InChI:

InChI=1/C19H19NO5/c1-25-19(24)14-7-9-16(10-8-14)20-17(21)11-15(12-18(22)23)13-5-3-2-4-6-13/h2-10,15H,11-12H2,1H3,(H,20,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5065 kcal/mol

Physical Properties
Molecular Weight: 341.363 g/mol	logS: -3.43231	SlogP: 3.0603	Reactive groups: 0

Topological Properties
Globularity: 0.082051	Sterimol/B1: 3.66346	Sterimol/B2: 4.18732	Sterimol/B3: 5.74637
Sterimol/B4: 5.92549	Sterimol/L: 17.5674

Surface and Volume Properties
Accessible surface: 613.482	Positive charged surface: 392.617	Negative charged surface: 220.865	Volume: 323
Hydrophobic surface: 451.983	Hydrophilic surface: 161.499

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

MMs00913562
CHEMDIV-ZINC03646788