MMsINC Database Search


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MMsINC code: MMs03320459

Type: Neutral
Formula: C₆H₉NO₄

SMILES:

OC(=O)C(N)C(CC(O)=O)=C

InChI:

InChI=1/C6H9NO4/c1-3(2-4(8)9)5(7)6(10)11/h5H,1-2,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6177 kcal/mol

Physical Properties
Molecular Weight: 159.141 g/mol	logS: 0.33868	SlogP: -0.5708	Reactive groups: 0

Topological Properties
Globularity: 0.284143	Sterimol/B1: 2.17633	Sterimol/B2: 2.8071	Sterimol/B3: 3.47121
Sterimol/B4: 5.5405	Sterimol/L: 10.0517

Surface and Volume Properties
Accessible surface: 326.517	Positive charged surface: 200.638	Negative charged surface: 125.879	Volume: 138.75
Hydrophobic surface: 79.7379	Hydrophilic surface: 246.7791

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03320460
PUBCHEM-ZINC05600795