MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01725442

Type: Ionized
Formula: C₅H₈NO₄-

SMILES:

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

InChI:

InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.75203 kcal/mol

Physical Properties
Molecular Weight: 146.122 g/mol	logS: 0.14622	SlogP: -4.1231	Reactive groups: 0

Topological Properties
Globularity: 0.139793	Sterimol/B1: 2.86183	Sterimol/B2: 3.08844	Sterimol/B3: 3.40216
Sterimol/B4: 3.9464	Sterimol/L: 10.5537

Surface and Volume Properties
Accessible surface: 310.534	Positive charged surface: 168.965	Negative charged surface: 141.568	Volume: 123.5
Hydrophobic surface: 72.6792	Hydrophilic surface: 237.8548

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:

MMs01725441
FDA-ZINC01482113