MMsINC Database Search


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MMsINC code: MMs03228736

Type: Neutral
Formula: C₈H₁₆N₂O₄

SMILES:

OC(=O)C(NC(C(O)=O)C)CCCN

InChI:

InChI=1/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6817 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: 0.22873	SlogP: -0.7588	Reactive groups: 0

Topological Properties
Globularity: 0.0773942	Sterimol/B1: 2.8199	Sterimol/B2: 2.85259	Sterimol/B3: 5.17533
Sterimol/B4: 5.23324	Sterimol/L: 11.9863

Surface and Volume Properties
Accessible surface: 416.523	Positive charged surface: 299.708	Negative charged surface: 116.814	Volume: 192
Hydrophobic surface: 156.3	Hydrophilic surface: 260.223

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.