MMsINC Database Search


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MMsINC code: MMs02414364

Type: Neutral
Formula: C₆H₉NO₃

SMILES:

O=C1NC(C(O)=O)C(C1)C

InChI:

InChI=1/C6H9NO3/c1-3-2-4(8)7-5(3)6(9)10/h3,5H,2H2,1H3,(H,7,8)(H,9,10)/t3-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3299 kcal/mol

Physical Properties
Molecular Weight: 143.142 g/mol	logS: -0.19325	SlogP: -0.4044	Reactive groups: 0

Topological Properties
Globularity: 0.179556	Sterimol/B1: 2.18934	Sterimol/B2: 2.77631	Sterimol/B3: 3.10799
Sterimol/B4: 5.93763	Sterimol/L: 9.24943

Surface and Volume Properties
Accessible surface: 307.165	Positive charged surface: 193.281	Negative charged surface: 113.884	Volume: 129
Hydrophobic surface: 118.639	Hydrophilic surface: 188.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02414365
NCID-ZINC04897355