MMsINC Database Search


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MMsINC code: MMs03686234

Type: Neutral
Formula: C₅H₉NO₅

SMILES:

OC(C(N)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)/t2-,4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7398 kcal/mol

Physical Properties
Molecular Weight: 163.129 g/mol	logS: 1.04704	SlogP: -1.7661	Reactive groups: 0

Topological Properties
Globularity: 0.116986	Sterimol/B1: 2.5498	Sterimol/B2: 3.30112	Sterimol/B3: 3.47616
Sterimol/B4: 3.81173	Sterimol/L: 10.7876

Surface and Volume Properties
Accessible surface: 325.559	Positive charged surface: 207.03	Negative charged surface: 118.529	Volume: 133.875
Hydrophobic surface: 58.2106	Hydrophilic surface: 267.3484

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs03686235
PUBCHEM-ZINC06360532