MMsINC Database Search


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MMsINC code: MMs02005093

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

OCCNC(=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8298 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.50484	SlogP: 0.35044	Reactive groups: 0

Topological Properties
Globularity: 0.029645	Sterimol/B1: 2.89135	Sterimol/B2: 3.2775	Sterimol/B3: 3.98919
Sterimol/B4: 4.63943	Sterimol/L: 15.7754

Surface and Volume Properties
Accessible surface: 480.791	Positive charged surface: 324.45	Negative charged surface: 156.341	Volume: 229
Hydrophobic surface: 333.275	Hydrophilic surface: 147.516

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.