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PUBCHEM-ZINC06412236

MMsINC code: MMs03715438

Type: Ionized
Formula: C₄H₉NO₂

SMILES:

O=C([O-])C([NH3+])CC

InChI:

InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.46451 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 103.121 g/mol	logS: -0.04278	SlogP: -2.2432	Reactive groups: 0

Topological Properties
Globularity: 0.184386	Sterimol/B1: 2.89841	Sterimol/B2: 2.94562	Sterimol/B3: 3.19721
Sterimol/B4: 4.07794	Sterimol/L: 8.83059

Surface and Volume Properties
Accessible surface: 270.215	Positive charged surface: 181.935	Negative charged surface: 88.2805	Volume: 101.25
Hydrophobic surface: 107.781	Hydrophilic surface: 162.434

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 1
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:

MMs03715437
PUBCHEM-ZINC06412236