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MMsINC code: MMs03819623

Type: Ionized
Formula: C₈H₁₆N₂O₄

SMILES:

OC1C([O-])C([NH2+]CC1NC(=O)C)CO

InChI:

InChI=1/C8H15N2O4/c1-4(12)10-5-2-9-6(3-11)8(14)7(5)13/h5-9,11,13H,2-3H2,1H3,(H,10,12)/q-1/p+1/t5-,6-,7+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.6229 kcal/mol

Physical Properties
Molecular Weight: 204.226 g/mol	logS: 0.87424	SlogP: -3.411	Reactive groups: 0

Topological Properties
Globularity: 0.223232	Sterimol/B1: 2.97714	Sterimol/B2: 3.0239	Sterimol/B3: 4.39821
Sterimol/B4: 5.57464	Sterimol/L: 11.2554

Surface and Volume Properties
Accessible surface: 393.471	Positive charged surface: 278.437	Negative charged surface: 115.034	Volume: 188.375
Hydrophobic surface: 211.237	Hydrophilic surface: 182.234

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
Chiral centers: 4

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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Parent related molecule:

MMs03819622
PUBCHEM-ZINC06614489