MMsINC Database Search


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MMsINC code: MMs01351352

Type: Neutral
Formula: C₁₂H₁₈N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)CC(=O)NC(C)(C)C

InChI:

InChI=1/C12H18N2O3/c1-12(2,3)13-10(15)8-17-11(16)9-6-5-7-14(9)4/h5-7H,8H2,1-4H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1184 kcal/mol

Physical Properties
Molecular Weight: 238.287 g/mol	logS: -1.41096	SlogP: 1.4558	Reactive groups: 0

Topological Properties
Globularity: 0.0470954	Sterimol/B1: 2.37632	Sterimol/B2: 3.18638	Sterimol/B3: 4.8729
Sterimol/B4: 5.22026	Sterimol/L: 15.6242

Surface and Volume Properties
Accessible surface: 479.136	Positive charged surface: 324.009	Negative charged surface: 155.127	Volume: 241.375
Hydrophobic surface: 334.642	Hydrophilic surface: 144.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.