ACROSORGANICS-ZINC03860617

MMsINC code: MMs00015493

• Type: Ionized
• Formula: C₅H₁₂NO+
• SMILES: O1CC[NH+](CC1)C
• InChI: InChI=1/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3/p+1

Potential Energy
Epot(MMFF94)=35.6458 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.157 g/mol
• logS: 0.24448
• SlogP: -1.4687
• Reactive groups: 0

Topological Properties

• Globularity: 0.21868
• Sterimol/B1: 2.56582
• Sterimol/B2: 2.87822
• Sterimol/B3: 3.59869
• Sterimol/B4: 3.59923
• Sterimol/L: 7.97978

Surface and Volume Properties

• Accessible surface: 278.809
• Positive charged surface: 264.284
• Negative charged surface: 14.526
• Volume: 115.875
• Hydrophobic surface: 215.056
• Hydrophilic surface: 63.753

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