MMsINC Database Search


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MMsINC code: MMs00013850

Type: Ionized
Formula: C₅H₈NO₄-

SMILES:

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

InChI:

InChI=1/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(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)=-12.7023 kcal/mol

Physical Properties
Molecular Weight: 146.122 g/mol	logS: 0.02078	SlogP: -4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.571773	Sterimol/B1: 2.23999	Sterimol/B2: 2.54395	Sterimol/B3: 4.23463
Sterimol/B4: 4.46436	Sterimol/L: 8.83762

Surface and Volume Properties
Accessible surface: 292.991	Positive charged surface: 151.227	Negative charged surface: 141.764	Volume: 120.875
Hydrophobic surface: 76.3402	Hydrophilic surface: 216.6508

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

MMs00013849
ACROSORGANICS-ZINC02516276