MMsINC Database Search


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MMsINC code: MMs00482441

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9773 kcal/mol

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

Topological Properties
Globularity: 0.128139	Sterimol/B1: 2.49031	Sterimol/B2: 2.53192	Sterimol/B3: 4.53519
Sterimol/B4: 6.96113	Sterimol/L: 12.7492

Surface and Volume Properties
Accessible surface: 464.011	Positive charged surface: 317.513	Negative charged surface: 146.498	Volume: 236.5
Hydrophobic surface: 236.047	Hydrophilic surface: 227.964

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.