MMsINC Database Search


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MMsINC code: MMs00484689

Type: Neutral
Formula: C₈H₁₄N₂O₃

SMILES:

OC(=O)C1N(CCC1)C(=O)C(N)C

InChI:

InChI=1/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1904 kcal/mol

Physical Properties
Molecular Weight: 186.211 g/mol	logS: -0.22391	SlogP: -0.5908	Reactive groups: 0

Topological Properties
Globularity: 0.150746	Sterimol/B1: 2.06634	Sterimol/B2: 3.77233	Sterimol/B3: 4.10439
Sterimol/B4: 4.84988	Sterimol/L: 10.4568

Surface and Volume Properties
Accessible surface: 366.476	Positive charged surface: 258.213	Negative charged surface: 108.264	Volume: 173
Hydrophobic surface: 183.487	Hydrophilic surface: 182.989

Pharmacophoric Properties
Hydrogen bond donors: 3	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.