MMsINC Database Search


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MMsINC code: MMs02312344

Type: Ionized
Formula: C₅H₈NO₄-

SMILES:

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

InChI:

InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/p-1/t2-,3+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.0508 kcal/mol

Physical Properties
Molecular Weight: 146.122 g/mol	logS: 0.14622	SlogP: -4.2672	Reactive groups: 0

Topological Properties
Globularity: 0.183932	Sterimol/B1: 2.88487	Sterimol/B2: 2.98717	Sterimol/B3: 3.84865
Sterimol/B4: 4.82263	Sterimol/L: 8.20364

Surface and Volume Properties
Accessible surface: 295.492	Positive charged surface: 163.119	Negative charged surface: 132.373	Volume: 123
Hydrophobic surface: 77.2266	Hydrophilic surface: 218.2654

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:

MMs02312343
NCID-ZINC01677331