MMsINC Database Search


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MMsINC code: MMs00014450

Type: Neutral
Formula: C₅H₇NO₄

SMILES:

OC(=O)C1NC(C1)C(O)=O

InChI:

InChI=1/C5H7NO4/c7-4(8)2-1-3(6-2)5(9)10/h2-3,6H,1H2,(H,7,8)(H,9,10)/t2-,3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9997 kcal/mol

Physical Properties
Molecular Weight: 145.114 g/mol	logS: 0.30023	SlogP: -1.1139	Reactive groups: 0

Topological Properties
Globularity: 0.169564	Sterimol/B1: 2.28619	Sterimol/B2: 2.51216	Sterimol/B3: 4.02737
Sterimol/B4: 4.07498	Sterimol/L: 10.4883

Surface and Volume Properties
Accessible surface: 310.317	Positive charged surface: 119.152	Negative charged surface: 109.947	Volume: 118.5
Hydrophobic surface: 81.2178	Hydrophilic surface: 229.0992

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00014451
ACROSORGANICS-ZINC02567368