MMsINC Database Search


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MMsINC code: MMs02381356

Type: Ionized
Formula: C₆H₁₃NO₄

SMILES:

OC1C([O-])C([NH2+]C1CO)CO

InChI:

InChI=1/C6H12NO4/c8-1-3-5(10)6(11)4(2-9)7-3/h3-10H,1-2H2/q-1/p+1/t3-,4-,5+,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1942 kcal/mol

Physical Properties
Molecular Weight: 163.173 g/mol	logS: 1.25671	SlogP: -3.5548	Reactive groups: 0

Topological Properties
Globularity: 0.201068	Sterimol/B1: 2.75449	Sterimol/B2: 3.60701	Sterimol/B3: 3.75956
Sterimol/B4: 4.26259	Sterimol/L: 9.53516

Surface and Volume Properties
Accessible surface: 336.236	Positive charged surface: 256.535	Negative charged surface: 79.7007	Volume: 148.125
Hydrophobic surface: 150.523	Hydrophilic surface: 185.713

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:

MMs02381355
NCID-ZINC03870710