MMsINC Database Search


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MMsINC code: MMs02003468

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OCCNC(=O)C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C12H16N2O3/c1-8-4-3-5-10(9(8)2)14-12(17)11(16)13-6-7-15/h3-5,15H,6-7H2,1-2H3,(H,13,16)(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1382 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.19139	SlogP: 0.35044	Reactive groups: 0

Topological Properties
Globularity: 0.0270307	Sterimol/B1: 2.86442	Sterimol/B2: 3.22173	Sterimol/B3: 3.44869
Sterimol/B4: 5.33268	Sterimol/L: 15.5077

Surface and Volume Properties
Accessible surface: 475.762	Positive charged surface: 314.117	Negative charged surface: 161.645	Volume: 228.375
Hydrophobic surface: 340.627	Hydrophilic surface: 135.135

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.