MMsINC Database Search


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MMsINC code: MMs02308646

Type: Ionized
Formula: C₆H₁₀NO₄-

SMILES:

O=C([O-])C([NH3+])C(CC(=O)[O-])C

InChI:

InChI=1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-17.0767 kcal/mol

Physical Properties
Molecular Weight: 160.149 g/mol	logS: -0.05555	SlogP: -3.8771	Reactive groups: 0

Topological Properties
Globularity: 0.176383	Sterimol/B1: 2.16717	Sterimol/B2: 2.71624	Sterimol/B3: 3.12333
Sterimol/B4: 5.80271	Sterimol/L: 10.2923

Surface and Volume Properties
Accessible surface: 317.854	Positive charged surface: 180.747	Negative charged surface: 137.107	Volume: 139
Hydrophobic surface: 100.817	Hydrophilic surface: 217.037

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02308645
NCID-ZINC01672628