MMsINC Database Search


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MMsINC code: MMs03081684

Type: Neutral
Formula: C₆H₉NO₄

SMILES:

OC(=O)C1CC(NC1)C(O)=O

InChI:

InChI=1/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6463 kcal/mol

Physical Properties
Molecular Weight: 159.141 g/mol	logS: 0.54375	SlogP: -0.8663	Reactive groups: 0

Topological Properties
Globularity: 0.133003	Sterimol/B1: 2.55904	Sterimol/B2: 2.88067	Sterimol/B3: 3.25583
Sterimol/B4: 4.37276	Sterimol/L: 11.0313

Surface and Volume Properties
Accessible surface: 323.471	Positive charged surface: 214.404	Negative charged surface: 109.067	Volume: 134.875
Hydrophobic surface: 113.682	Hydrophilic surface: 209.789

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

MMs03081685
PUBCHEM-ZINC03873051