PUBCHEM-ZINC05134221

MMsINC code: MMs03209166

• Type: Ionized
• Formula: C₈H₁₉N₂O₂+
• SMILES: O1CCNCC[NH2+]CCOCC1
• InChI: InChI=1/C8H18N2O2/c1-2-10-4-6-12-8-7-11-5-3-9-1/h9-10H,1-8H2/p+1

Potential Energy
Epot(MMFF94)=42.0003 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 175.252 g/mol
• logS: 0.46585
• SlogP: -1.8138
• Reactive groups: 0

Topological Properties

• Globularity: 0.140733
• Sterimol/B1: 2.89278
• Sterimol/B2: 3.04301
• Sterimol/B3: 3.87261
• Sterimol/B4: 5.20725
• Sterimol/L: 10.2665

Surface and Volume Properties

• Accessible surface: 376.186
• Positive charged surface: 364.282
• Negative charged surface: 11.9037
• Volume: 185
• Hydrophobic surface: 320.368
• Hydrophilic surface: 55.818

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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