MMsINC Database Search


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MMsINC code: MMs02266015

Type: Ionized
Formula: C₆H₈NO₄-

SMILES:

O=C([O-])C1([NH3+])CC(C1)C(=O)[O-]

InChI:

InChI=1/C6H9NO4/c7-6(5(10)11)1-3(2-6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)/p-1/t3-,6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.4579 kcal/mol

Physical Properties
Molecular Weight: 158.133 g/mol	logS: -0.07895	SlogP: -4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.316132	Sterimol/B1: 2.35079	Sterimol/B2: 2.77943	Sterimol/B3: 4.04404
Sterimol/B4: 4.54095	Sterimol/L: 10.1097

Surface and Volume Properties
Accessible surface: 306.384	Positive charged surface: 78.7187	Negative charged surface: 124.386	Volume: 130.875
Hydrophobic surface: 105.631	Hydrophilic surface: 200.753

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

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:

MMs02266014
NCID-ZINC01616555