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PUBCHEM-ZINC06201836

MMsINC code: MMs03609383

Type: Neutral
Formula: C₄H₇NO₄

SMILES:

OC(=O)C(NC(O)=O)C

InChI:

InChI=1/C4H7NO4/c1-2(3(6)7)5-4(8)9/h2,5H,1H3,(H,6,7)(H,8,9)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.1161 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.103 g/mol	logS: 0.24935	SlogP: -0.2729	Reactive groups: 0

Topological Properties
Globularity: 0.115249	Sterimol/B1: 2.14634	Sterimol/B2: 2.55521	Sterimol/B3: 3.24717
Sterimol/B4: 5.0577	Sterimol/L: 10.1087

Surface and Volume Properties
Accessible surface: 295.857	Positive charged surface: 180.416	Negative charged surface: 115.441	Volume: 111
Hydrophobic surface: 63.532	Hydrophilic surface: 232.325

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03609384
PUBCHEM-ZINC06201836