MMsINC Database Search


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MMsINC code: MMs00010296

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.7026 kcal/mol

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

Topological Properties
Globularity: 0.571763	Sterimol/B1: 2.23922	Sterimol/B2: 2.54408	Sterimol/B3: 4.23476
Sterimol/B4: 4.46439	Sterimol/L: 8.83783

Surface and Volume Properties
Accessible surface: 294.898	Positive charged surface: 151.529	Negative charged surface: 143.368	Volume: 120.75
Hydrophobic surface: 75.718	Hydrophilic surface: 219.18

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:

MMs00010295
ACROSORGANICS-ZINC01655433