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ACROSORGANICS-ZINC01683660

MMsINC code: MMs00010855

Type: Neutral
Formula: C₄H₇NO₃

SMILES:

OC(=O)CNC(=O)C

InChI:

InChI=1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.45717 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 117.104 g/mol	logS: 0.23369	SlogP: -0.7929	Reactive groups: 0

Topological Properties
Globularity: 0.0394453	Sterimol/B1: 2.37514	Sterimol/B2: 2.37521	Sterimol/B3: 2.94154
Sterimol/B4: 3.755	Sterimol/L: 10.5066

Surface and Volume Properties
Accessible surface: 283.119	Positive charged surface: 178.137	Negative charged surface: 104.982	Volume: 104.875
Hydrophobic surface: 121.281	Hydrophilic surface: 161.838

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00010856
ACROSORGANICS-ZINC01683660