MMsINC Database Search


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MMsINC code: MMs02312345

Type: Neutral
Formula: C₅H₉NO₄

SMILES:

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

InChI:

InChI=1/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7327 kcal/mol

Physical Properties
Molecular Weight: 147.13 g/mol	logS: 0.64273	SlogP: -0.881	Reactive groups: 0

Topological Properties
Globularity: 0.145756	Sterimol/B1: 2.01662	Sterimol/B2: 2.90906	Sterimol/B3: 2.91996
Sterimol/B4: 5.67346	Sterimol/L: 9.68245

Surface and Volume Properties
Accessible surface: 308.311	Positive charged surface: 198.956	Negative charged surface: 109.354	Volume: 128.875
Hydrophobic surface: 69.2817	Hydrophilic surface: 239.0293

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

MMs02312346
NCID-ZINC01677332