ACROSORGANICS-ZINC01683660

MMsINC code: MMs00010856

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O=C(NCC(=O)[O-])C
• InChI: InChI=1/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=11.8412 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: -0.02676
• SlogP: -2.1276
• Reactive groups: 0

Topological Properties

• Globularity: 0.0527677
• Sterimol/B1: 2.37681
• Sterimol/B2: 2.52044
• Sterimol/B3: 3.23644
• Sterimol/B4: 3.85755
• Sterimol/L: 10.1404

Surface and Volume Properties

• Accessible surface: 281.447
• Positive charged surface: 152.211
• Negative charged surface: 129.236
• Volume: 102.125
• Hydrophobic surface: 130.313
• Hydrophilic surface: 151.134

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1