MMsINC Database Search


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MMsINC code: MMs00482167

Type: Neutral
Formula: C₁₂H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6156 kcal/mol

Physical Properties
Molecular Weight: 244.335 g/mol	logS: -2.56915	SlogP: 0.9753	Reactive groups: 0

Topological Properties
Globularity: 0.136231	Sterimol/B1: 1.969	Sterimol/B2: 4.64114	Sterimol/B3: 5.005
Sterimol/B4: 5.2654	Sterimol/L: 12.4862

Surface and Volume Properties
Accessible surface: 505.61	Positive charged surface: 349.409	Negative charged surface: 156.201	Volume: 255
Hydrophobic surface: 258.434	Hydrophilic surface: 247.176

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.