MMsINC Database Search


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MMsINC code: MMs03686235

Type: Ionized
Formula: C₅H₈NO₅-

SMILES:

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

InChI:

InChI=1/C5H9NO5/c6-4(5(10)11)2(7)1-3(8)9/h2,4,7H,1,6H2,(H,8,9)(H,10,11)/p-1/t2-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.47779 kcal/mol

Physical Properties
Molecular Weight: 162.121 g/mol	logS: 0.55053	SlogP: -5.1523	Reactive groups: 0

Topological Properties
Globularity: 0.224971	Sterimol/B1: 2.50179	Sterimol/B2: 3.49415	Sterimol/B3: 3.54369
Sterimol/B4: 3.96904	Sterimol/L: 9.20311

Surface and Volume Properties
Accessible surface: 309.92	Positive charged surface: 163.54	Negative charged surface: 146.38	Volume: 127.125
Hydrophobic surface: 60.9068	Hydrophilic surface: 249.0132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03686234
PUBCHEM-ZINC06360532