ACROSORGANICS-ZINC01747072

MMsINC code: MMs00011808

• Type: Ionized
• Formula: C₄H₈NO₃-
• SMILES: OC(C(N)C(=O)[O-])C
• InChI: InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/p-1/t2-,3-/m0/s1

Potential Energy
Epot(MMFF94)=25.6679 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.112 g/mol
• logS: 0.33714
• SlogP: -2.5556
• Reactive groups: 0

Topological Properties

• Globularity: 0.170873
• Sterimol/B1: 2.8946
• Sterimol/B2: 2.94752
• Sterimol/B3: 3.27542
• Sterimol/B4: 4.06648
• Sterimol/L: 9.02427

Surface and Volume Properties

• Accessible surface: 271.191
• Positive charged surface: 159.371
• Negative charged surface: 111.82
• Volume: 104.625
• Hydrophobic surface: 89.9134
• Hydrophilic surface: 181.2776

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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