MMsINC Database Search


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MMsINC code: MMs03684784

Type: Neutral
Formula: C₁₁H₂₂N₂O₃

SMILES:

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

InChI:

InChI=1/C11H22N2O3/c1-5-8(4)9(10(14)15)13-11(16)12-6-7(2)3/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.43155 kcal/mol

Physical Properties
Molecular Weight: 230.308 g/mol	logS: -1.57689	SlogP: 1.4409	Reactive groups: 1

Topological Properties
Globularity: 0.0610718	Sterimol/B1: 2.45312	Sterimol/B2: 2.61575	Sterimol/B3: 4.01761
Sterimol/B4: 5.68284	Sterimol/L: 15.5351

Surface and Volume Properties
Accessible surface: 483.887	Positive charged surface: 339.765	Negative charged surface: 144.122	Volume: 238.25
Hydrophobic surface: 278.801	Hydrophilic surface: 205.086

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03684785
PUBCHEM-ZINC06358392