NCID-ZINC01758494

MMsINC code: MMs02365971

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: OC(C[NH2+]CCCC)C=O
• InChI: InChI=1/C7H15NO2/c1-2-3-4-8-5-7(10)6-9/h6-8,10H,2-5H2,1H3/p+1/t7-/m0/s1

Potential Energy
Epot(MMFF94)=11.0058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: -0.2073
• SlogP: -1.0903
• Reactive groups: 1

Topological Properties

• Globularity: 0.0614064
• Sterimol/B1: 2.87604
• Sterimol/B2: 2.89882
• Sterimol/B3: 2.9194
• Sterimol/B4: 3.57068
• Sterimol/L: 13.3444

Surface and Volume Properties

• Accessible surface: 377.362
• Positive charged surface: 299.191
• Negative charged surface: 78.1714
• Volume: 159.625
• Hydrophobic surface: 231.082
• Hydrophilic surface: 146.28

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1