ACROSORGANICS-ZINC02563311

MMsINC code: MMs00014379

• Type: Ionized
• Formula: C₅H₁₄NO+
• SMILES: O(CCC)CC[NH3+]
• InChI: InChI=1/C5H13NO/c1-2-4-7-5-3-6/h2-6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=5.79256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.173 g/mol
• logS: 0.07087
• SlogP: -0.3451
• Reactive groups: 0

Topological Properties

• Globularity: 0.0784675
• Sterimol/B1: 2.61161
• Sterimol/B2: 2.83212
• Sterimol/B3: 2.94016
• Sterimol/B4: 3.53793
• Sterimol/L: 10.6242

Surface and Volume Properties

• Accessible surface: 322.929
• Positive charged surface: 292.807
• Negative charged surface: 30.1219
• Volume: 124.375
• Hydrophobic surface: 221.231
• Hydrophilic surface: 101.698

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