MMsINC Database Search


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MMsINC code: MMs00739868

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OCCNC(=O)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C12H16N2O3/c1-9(10-5-3-2-4-6-10)14-12(17)11(16)13-7-8-15/h2-6,9,15H,7-8H2,1H3,(H,13,16)(H,14,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3723 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.82825	SlogP: 0.0678	Reactive groups: 0

Topological Properties
Globularity: 0.0697095	Sterimol/B1: 2.16475	Sterimol/B2: 2.34701	Sterimol/B3: 4.8924
Sterimol/B4: 5.93311	Sterimol/L: 15.4943

Surface and Volume Properties
Accessible surface: 488.02	Positive charged surface: 315.43	Negative charged surface: 172.59	Volume: 231
Hydrophobic surface: 325.359	Hydrophilic surface: 162.661

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.