ASINEX-ZINC02573216

MMsINC code: MMs00275141

• Type: Ionized
• Formula: C₁₀H₂₀NO₂+
• SMILES: O(C(=O)CCC[NH3+])C1CCCCC1
• InChI: InChI=1/C10H19NO2/c11-8-4-7-10(12)13-9-5-2-1-3-6-9/h9H,1-8,11H2/p+1

Potential Energy
Epot(MMFF94)=1.40883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.275 g/mol
• logS: -1.22051
• SlogP: 0.8844
• Reactive groups: 1

Topological Properties

• Globularity: 0.0471292
• Sterimol/B1: 2.70268
• Sterimol/B2: 3.24847
• Sterimol/B3: 3.5305
• Sterimol/B4: 4.0284
• Sterimol/L: 14.8543

Surface and Volume Properties

• Accessible surface: 442.132
• Positive charged surface: 375.462
• Negative charged surface: 66.6698
• Volume: 202
• Hydrophobic surface: 327.282
• Hydrophilic surface: 114.85

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