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ENAMINE-ZINC02169808

MMsINC code: MMs01248337

Type: Neutral
Formula: C₄H₇NO₃

SMILES:

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

InChI:

InChI=1/C4H7NO3/c1-3(4(7)8)5-2-6/h2-3H,1H3,(H,5,6)(H,7,8)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.89869 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 117.104 g/mol	logS: 0.01756	SlogP: -0.7945	Reactive groups: 0

Topological Properties
Globularity: 0.159505	Sterimol/B1: 2.05743	Sterimol/B2: 2.55548	Sterimol/B3: 3.23648
Sterimol/B4: 4.96388	Sterimol/L: 9.2332

Surface and Volume Properties
Accessible surface: 278.228	Positive charged surface: 182.229	Negative charged surface: 95.9987	Volume: 104.375
Hydrophobic surface: 84.8651	Hydrophilic surface: 193.3629

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

MMs01248338
ENAMINE-ZINC02169808