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MMsINC code: MMs03443798

Type: Tautomer
Formula: C₇H₁₁NO₄

SMILES:

OC(=O)C(NC(=O)CC(=O)C)C

InChI:

InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h5H,3H2,1-2H3,(H,8,10)(H,11,12)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0294 kcal/mol

Physical Properties
Molecular Weight: 173.168 g/mol	logS: -0.30679	SlogP: -0.4452	Reactive groups: 1

Topological Properties
Globularity: 0.060477	Sterimol/B1: 2.24355	Sterimol/B2: 2.51909	Sterimol/B3: 3.42222
Sterimol/B4: 5.09698	Sterimol/L: 12.7744

Surface and Volume Properties
Accessible surface: 371.908	Positive charged surface: 233.658	Negative charged surface: 138.249	Volume: 158.375
Hydrophobic surface: 184.259	Hydrophilic surface: 187.649

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs03443796
PUBCHEM-ZINC05920488