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SIAL-ZINC04764149

MMsINC code: MMs03924880

Type: Ionized
Formula: C₅H₈NO₃-

SMILES:

O=C([O-])C(NC=O)CC

InChI:

InChI=1/C5H9NO3/c1-2-4(5(8)9)6-3-7/h3-4H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7011 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 130.123 g/mol	logS: -0.44466	SlogP: -1.7391	Reactive groups: 0

Topological Properties
Globularity: 0.246307	Sterimol/B1: 2.79285	Sterimol/B2: 3.009	Sterimol/B3: 3.02859
Sterimol/B4: 5.27903	Sterimol/L: 8.54267

Surface and Volume Properties
Accessible surface: 295.087	Positive charged surface: 178.037	Negative charged surface: 117.05	Volume: 120.25
Hydrophobic surface: 120.577	Hydrophilic surface: 174.51

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03924879
SIAL-ZINC04764149