NCID-ZINC01683981

MMsINC code: MMs02317500

• Type: Ionized
• Formula: C₆H₁₂NO₂+
• SMILES: O(C(=O)C)CC[NH+]1CC1
• InChI: InChI=1/C6H11NO2/c1-6(8)9-5-4-7-2-3-7/h2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=27.6532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.167 g/mol
• logS: -0.02841
• SlogP: -1.552
• Reactive groups: 1

Topological Properties

• Globularity: 0.103169
• Sterimol/B1: 2.62259
• Sterimol/B2: 2.7927
• Sterimol/B3: 2.90315
• Sterimol/B4: 4.61759
• Sterimol/L: 10.9166

Surface and Volume Properties

• Accessible surface: 334.156
• Positive charged surface: 277.87
• Negative charged surface: 56.2869
• Volume: 139.25
• Hydrophobic surface: 265.571
• Hydrophilic surface: 68.585

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