MMsINC Database Search


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MMsINC code: MMs03765142

Type: Neutral
Formula: C₃H₆NO₂-

SMILES:

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

InChI:

InChI=1/C3H6NO2/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)/q-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5524 kcal/mol

Physical Properties
Molecular Weight: 88.086 g/mol	logS: 0.37066	SlogP: -0.2576	Reactive groups: 0

Topological Properties
Globularity: 0.229408	Sterimol/B1: 2.47466	Sterimol/B2: 2.51396	Sterimol/B3: 3.33669
Sterimol/B4: 4.37903	Sterimol/L: 7.80324

Surface and Volume Properties
Accessible surface: 241.811	Positive charged surface: 142.659	Negative charged surface: 99.1519	Volume: 81.75
Hydrophobic surface: 77.9181	Hydrophilic surface: 163.8929

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: no related molecules available.