APOLLO-ZINC01529092

MMsINC code: MMs00049387

• Type: Ionized
• Formula: C₄H₆NO₃-
• SMILES: O=C(N(C)C)C(=O)[O-]
• InChI: InChI=1/C4H7NO3/c1-5(2)3(6)4(7)8/h1-2H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=48.0033 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.096 g/mol
• logS: 0.08659
• SlogP: -2.1755
• Reactive groups: 0

Topological Properties

• Globularity: 0.121997
• Sterimol/B1: 2.59421
• Sterimol/B2: 2.70315
• Sterimol/B3: 3.13772
• Sterimol/B4: 4.04177
• Sterimol/L: 8.59303

Surface and Volume Properties

• Accessible surface: 275.73
• Positive charged surface: 177.892
• Negative charged surface: 97.8377
• Volume: 103.5
• Hydrophobic surface: 146.551
• Hydrophilic surface: 129.179

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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