MMsINC Database Search


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MMsINC code: MMs01725269

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.7522 kcal/mol

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

Topological Properties
Globularity: 0.139637	Sterimol/B1: 2.86156	Sterimol/B2: 3.08658	Sterimol/B3: 3.40243
Sterimol/B4: 3.94784	Sterimol/L: 10.5538

Surface and Volume Properties
Accessible surface: 309.226	Positive charged surface: 167.969	Negative charged surface: 141.257	Volume: 123.5
Hydrophobic surface: 72.4127	Hydrophilic surface: 236.8133

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

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Parent related molecule:

MMs01725268
FDA-ZINC00895124