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PUBCHEM-ZINC06412236

MMsINC code: MMs03715437

Type: Neutral
Formula: C₄H₈NO₂-

SMILES:

OC(=O)C([NH-])CC

InChI:

InChI=1/C4H8NO2/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)/q-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.495 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 102.113 g/mol	logS: 0.16889	SlogP: 0.1325	Reactive groups: 0

Topological Properties
Globularity: 0.156834	Sterimol/B1: 2.62338	Sterimol/B2: 2.90967	Sterimol/B3: 2.99751
Sterimol/B4: 4.10991	Sterimol/L: 8.82425

Surface and Volume Properties
Accessible surface: 268.967	Positive charged surface: 166.176	Negative charged surface: 102.791	Volume: 101.125
Hydrophobic surface: 109.455	Hydrophilic surface: 159.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	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

MMs03715438
PUBCHEM-ZINC06412236