MMsINC Database Search


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MMsINC code: MMs01870376

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

OC(=O)C(N)CCCCC(N)C(O)=O

InChI:

InChI=1/C8H16N2O4/c9-5(7(11)12)3-1-2-4-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(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)=38.9978 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: 0.22798	SlogP: -0.6294	Reactive groups: 0

Topological Properties
Globularity: 0.0968232	Sterimol/B1: 2.87613	Sterimol/B2: 3.10776	Sterimol/B3: 3.35874
Sterimol/B4: 3.81676	Sterimol/L: 13.7573

Surface and Volume Properties
Accessible surface: 424.017	Positive charged surface: 286.617	Negative charged surface: 137.4	Volume: 192.125
Hydrophobic surface: 133.473	Hydrophilic surface: 290.544

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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.