MMsINC Database Search


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MMsINC code: MMs00484880

Type: Neutral
Formula: C₈H₁₄N₂O₄

SMILES:

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

InChI:

InChI=1/C8H14N2O4/c9-5(4-11)7(12)10-3-1-2-6(10)8(13)14/h5-6,11H,1-4,9H2,(H,13,14)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4573 kcal/mol

Physical Properties
Molecular Weight: 202.21 g/mol	logS: 0.30584	SlogP: -1.6184	Reactive groups: 0

Topological Properties
Globularity: 0.202396	Sterimol/B1: 2.28461	Sterimol/B2: 3.40104	Sterimol/B3: 3.55757
Sterimol/B4: 6.30284	Sterimol/L: 10.5956

Surface and Volume Properties
Accessible surface: 390.622	Positive charged surface: 282.953	Negative charged surface: 107.669	Volume: 182.25
Hydrophobic surface: 176.677	Hydrophilic surface: 213.945

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.