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MMsINC code: MMs02637929

Type: Neutral
Formula: C₁₂H₁₅NO₅

SMILES:

O(CC(=O)NC(C(O)=O)C)c1ccccc1OC

InChI:

InChI=1/C12H15NO5/c1-8(12(15)16)13-11(14)7-18-10-6-4-3-5-9(10)17-2/h3-6,8H,7H2,1-2H3,(H,13,14)(H,15,16)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.14 kcal/mol

Physical Properties
Molecular Weight: 253.254 g/mol	logS: -1.98126	SlogP: 0.6633	Reactive groups: 0

Topological Properties
Globularity: 0.0336832	Sterimol/B1: 2.16707	Sterimol/B2: 3.91299	Sterimol/B3: 4.04462
Sterimol/B4: 5.88096	Sterimol/L: 15.3163

Surface and Volume Properties
Accessible surface: 492.96	Positive charged surface: 328.18	Negative charged surface: 164.781	Volume: 233.375
Hydrophobic surface: 321.357	Hydrophilic surface: 171.603

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02637930
PUBCHEM-ZINC00190740