MMsINC Database Search


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MMsINC code: MMs03914160

Type: Neutral
Formula: C₉H₁₈N₂O₃

SMILES:

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

InChI:

InChI=1/C9H18N2O3/c1-4-6(10)8(12)11-7(5(2)3)9(13)14/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0082 kcal/mol

Physical Properties
Molecular Weight: 202.254 g/mol	logS: -0.71004	SlogP: -0.0509	Reactive groups: 0

Topological Properties
Globularity: 0.118402	Sterimol/B1: 2.39237	Sterimol/B2: 4.34771	Sterimol/B3: 4.35038
Sterimol/B4: 4.74568	Sterimol/L: 11.8483

Surface and Volume Properties
Accessible surface: 413.088	Positive charged surface: 284.241	Negative charged surface: 128.846	Volume: 202.75
Hydrophobic surface: 188.157	Hydrophilic surface: 224.931

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.