ACROSORGANICS-ZINC02165182

MMsINC code: MMs00013003

• Type: Ionized
• Formula: C₇H₁₈NO+
• SMILES: O(CCCC)CCC[NH3+]
• InChI: InChI=1/C7H17NO/c1-2-3-6-9-7-4-5-8/h2-8H2,1H3/p+1

Potential Energy
Epot(MMFF94)=2.05922 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.227 g/mol
• logS: -0.64612
• SlogP: 0.4351
• Reactive groups: 0

Topological Properties

• Globularity: 0.0370378
• Sterimol/B1: 2.12821
• Sterimol/B2: 2.3792
• Sterimol/B3: 2.37967
• Sterimol/B4: 3.24029
• Sterimol/L: 14.3435

Surface and Volume Properties

• Accessible surface: 389.262
• Positive charged surface: 347.849
• Negative charged surface: 41.4129
• Volume: 160
• Hydrophobic surface: 281.71
• Hydrophilic surface: 107.552

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