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MMsINC code: MMs02340521

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(O)=O

InChI:

InChI=1/C18H19NO5/c1-23-15-9-7-13(8-10-15)11-16(17(20)21)19-18(22)24-12-14-5-3-2-4-6-14/h2-10,16H,11-12H2,1H3,(H,19,22)(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3884 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.48342	SlogP: 2.88367	Reactive groups: 0

Topological Properties
Globularity: 0.0697311	Sterimol/B1: 2.55916	Sterimol/B2: 2.87321	Sterimol/B3: 4.33532
Sterimol/B4: 10.6609	Sterimol/L: 15.8168

Surface and Volume Properties
Accessible surface: 614.461	Positive charged surface: 381.795	Negative charged surface: 232.666	Volume: 314.25
Hydrophobic surface: 468.315	Hydrophilic surface: 146.146

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

MMs02340522
NCID-ZINC01714256