MMsINC Database Search


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MMsINC code: MMs02035935

Type: Neutral
Formula: C₁₂H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C12H16N2O4/c1-14(2)10(12(17)18)7-11(16)13-8-3-5-9(15)6-4-8/h3-6,10,15H,7H2,1-2H3,(H,13,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9191 kcal/mol

Physical Properties
Molecular Weight: 252.27 g/mol	logS: -1.00067	SlogP: 0.7356	Reactive groups: 0

Topological Properties
Globularity: 0.11218	Sterimol/B1: 2.40586	Sterimol/B2: 3.39622	Sterimol/B3: 4.12459
Sterimol/B4: 5.615	Sterimol/L: 14.3767

Surface and Volume Properties
Accessible surface: 474.601	Positive charged surface: 338.32	Negative charged surface: 136.281	Volume: 234.25
Hydrophobic surface: 311.357	Hydrophilic surface: 163.244

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: no related molecules available.