MMsINC Database Search


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MMsINC code: MMs03033156

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

OC(=O)C(N)CCCC(=O)NCC

InChI:

InChI=1/C8H16N2O3/c1-2-10-7(11)5-3-4-6(9)8(12)13/h6H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3005 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.06298	SlogP: -0.2953	Reactive groups: 0

Topological Properties
Globularity: 0.0439849	Sterimol/B1: 2.61488	Sterimol/B2: 2.83381	Sterimol/B3: 3.06927
Sterimol/B4: 4.06682	Sterimol/L: 14.7733

Surface and Volume Properties
Accessible surface: 422.309	Positive charged surface: 303.63	Negative charged surface: 118.679	Volume: 187.375
Hydrophobic surface: 204.698	Hydrophilic surface: 217.611

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.