MMsINC Database Search


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MMsINC code: MMs02257895

Type: Neutral
Formula: C₁₁H₂₂N₂O₃

SMILES:

OC(=O)C(NC(=O)C(N)C(C)C)CC(C)C

InChI:

InChI=1/C11H22N2O3/c1-6(2)5-8(11(15)16)13-10(14)9(12)7(3)4/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0996 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -1.74048	SlogP: 0.5852	Reactive groups: 0

Topological Properties
Globularity: 0.184811	Sterimol/B1: 2.54579	Sterimol/B2: 2.84247	Sterimol/B3: 4.90492
Sterimol/B4: 6.70584	Sterimol/L: 12.7704

Surface and Volume Properties
Accessible surface: 465.811	Positive charged surface: 324.84	Negative charged surface: 140.971	Volume: 237.5
Hydrophobic surface: 236.794	Hydrophilic surface: 229.017

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.