MMsINC Database Search


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MMsINC code: MMs00484517

Type: Neutral
Formula: C₁₂H₁₆N₂O₅

SMILES:

Oc1ccc(cc1)CC(NC(=O)C(N)CO)C(O)=O

InChI:

InChI=1/C12H16N2O5/c13-9(6-15)11(17)14-10(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6,13H2,(H,14,17)(H,18,19)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0341 kcal/mol

Physical Properties
Molecular Weight: 268.269 g/mol	logS: -0.71519	SlogP: -1.17633	Reactive groups: 0

Topological Properties
Globularity: 0.127092	Sterimol/B1: 2.25283	Sterimol/B2: 3.87813	Sterimol/B3: 4.70684
Sterimol/B4: 6.85157	Sterimol/L: 13.1451

Surface and Volume Properties
Accessible surface: 490.678	Positive charged surface: 315.416	Negative charged surface: 175.261	Volume: 242.875
Hydrophobic surface: 219.505	Hydrophilic surface: 271.173

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.