BACHEM-ZINC02034713

MMsINC code: MMs00482677

• Type: Ionized
• Formula: C₃H₆NO₃-
• SMILES: OC(CN)C(=O)[O-]
• InChI: InChI=1/C3H7NO3/c4-1-2(5)3(6)7/h2,5H,1,4H2,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=18.7629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.085 g/mol
• logS: 0.66435
• SlogP: -2.9441
• Reactive groups: 0

Topological Properties

• Globularity: 0.155782
• Sterimol/B1: 2.5812
• Sterimol/B2: 2.97389
• Sterimol/B3: 3.16536
• Sterimol/B4: 3.88437
• Sterimol/L: 8.36509

Surface and Volume Properties

• Accessible surface: 251.963
• Positive charged surface: 151.263
• Negative charged surface: 100.701
• Volume: 88.625
• Hydrophobic surface: 66.4222
• Hydrophilic surface: 185.5408

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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