ACROSORGANICS-ZINC01699871

MMsINC code: MMs00011324

• Type: Ionized
• Formula: C₃H₈NO₂+
• SMILES: O(C(=O)C[NH3+])C
• InChI: InChI=1/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3/p+1

Potential Energy
Epot(MMFF94)=12.3955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 90.102 g/mol
• logS: 0.33432
• SlogP: -1.5987
• Reactive groups: 1

Topological Properties

• Globularity: 0.0737095
• Sterimol/B1: 2.38815
• Sterimol/B2: 2.38999
• Sterimol/B3: 2.73716
• Sterimol/B4: 3.12687
• Sterimol/L: 9.285

Surface and Volume Properties

• Accessible surface: 262.917
• Positive charged surface: 228.92
• Negative charged surface: 33.9967
• Volume: 89.625
• Hydrophobic surface: 133.346
• Hydrophilic surface: 129.571

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• 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