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MMsINC code: MMs01898882

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

O(C(C(=O)Nc1ccc(O)cc1C(O)=O)C)c1ccccc1

InChI:

InChI=1/C16H15NO5/c1-10(22-12-5-3-2-4-6-12)15(19)17-14-8-7-11(18)9-13(14)16(20)21/h2-10,18H,1H3,(H,17,19)(H,20,21)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8579 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -3.36635	SlogP: 2.4964	Reactive groups: 0

Topological Properties
Globularity: 0.0662847	Sterimol/B1: 1.969	Sterimol/B2: 4.23088	Sterimol/B3: 5.41296
Sterimol/B4: 5.55349	Sterimol/L: 16.6165

Surface and Volume Properties
Accessible surface: 538.367	Positive charged surface: 309.392	Negative charged surface: 228.975	Volume: 273.75
Hydrophobic surface: 348.189	Hydrophilic surface: 190.178

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01898883
IBS-ZINC04822767