ACROSORGANICS-ZINC01683612

MMsINC code: MMs00010845

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: O(C(=O)C)CC[NH+](C)C
• InChI: InChI=1/C6H13NO2/c1-6(8)9-5-4-7(2)3/h4-5H2,1-3H3/p+1

Potential Energy
Epot(MMFF94)=13.2106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: 0.12043
• SlogP: -1.306
• Reactive groups: 0

Topological Properties

• Globularity: 0.187721
• Sterimol/B1: 2.3963
• Sterimol/B2: 3.37089
• Sterimol/B3: 3.38806
• Sterimol/B4: 4.43091
• Sterimol/L: 10.7622

Surface and Volume Properties

• Accessible surface: 344.624
• Positive charged surface: 289.131
• Negative charged surface: 55.493
• Volume: 146
• Hydrophobic surface: 246.688
• Hydrophilic surface: 97.936

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