MMsINC Database Search


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MMsINC code: MMs02979823

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C12H16N2O4/c1-7(13)11(16)14-10(12(17)18)6-8-2-4-9(15)5-3-8/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)(H,17,18)/t7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8737 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.24494	SlogP: -0.14873	Reactive groups: 0

Topological Properties
Globularity: 0.138943	Sterimol/B1: 2.3653	Sterimol/B2: 3.39467	Sterimol/B3: 3.41315
Sterimol/B4: 8.7523	Sterimol/L: 12.4091

Surface and Volume Properties
Accessible surface: 469.216	Positive charged surface: 290.944	Negative charged surface: 178.273	Volume: 235.125
Hydrophobic surface: 223.536	Hydrophilic surface: 245.68

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