MMsINC Database Search


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MMsINC code: MMs00482454

Type: Neutral
Formula: C₈H₁₆N₂O₃

SMILES:

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

InChI:

InChI=1/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(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)=17.1824 kcal/mol

Physical Properties
Molecular Weight: 188.227 g/mol	logS: -0.18842	SlogP: -0.2969	Reactive groups: 0

Topological Properties
Globularity: 0.0536764	Sterimol/B1: 2.23688	Sterimol/B2: 2.65295	Sterimol/B3: 3.24326
Sterimol/B4: 5.07577	Sterimol/L: 13.2944

Surface and Volume Properties
Accessible surface: 420.453	Positive charged surface: 297.473	Negative charged surface: 122.98	Volume: 187.75
Hydrophobic surface: 191.189	Hydrophilic surface: 229.264

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.