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MMsINC code: MMs02401493

Type: Ionized
Formula: C₆H₁₀NO₃-

SMILES:

O=C(NC(CC)C(=O)[O-])C

InChI:

InChI=1/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.649 kcal/mol

Physical Properties
Molecular Weight: 144.15 g/mol	logS: -0.55574	SlogP: -1.349	Reactive groups: 0

Topological Properties
Globularity: 0.151051	Sterimol/B1: 2.10834	Sterimol/B2: 2.83399	Sterimol/B3: 3.24733
Sterimol/B4: 6.35001	Sterimol/L: 9.21155

Surface and Volume Properties
Accessible surface: 328.553	Positive charged surface: 188.727	Negative charged surface: 139.826	Volume: 138.125
Hydrophobic surface: 184.535	Hydrophilic surface: 144.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02401492
NCID-ZINC04760975