MMsINC Database Search


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MMsINC code: MMs03202055

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

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

InChI:

InChI=1/C8H16N2O4/c9-7(12)3-2-6(8(13)14)10-4-1-5-11/h6,10-11H,1-5H2,(H2,9,12)(H,13,14)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.292 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: 0.2852	SlogP: -1.3229	Reactive groups: 0

Topological Properties
Globularity: 0.0578774	Sterimol/B1: 2.45735	Sterimol/B2: 3.34166	Sterimol/B3: 3.56856
Sterimol/B4: 6.43541	Sterimol/L: 13.3963

Surface and Volume Properties
Accessible surface: 434.223	Positive charged surface: 317.268	Negative charged surface: 116.955	Volume: 192.5
Hydrophobic surface: 177.275	Hydrophilic surface: 256.948

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