NCID-ZINC01558728

MMsINC code: MMs02221656

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: OC1CCCC(O)C1[NH3+]
• InChI: InChI=1/C6H13NO2/c7-6-4(8)2-1-3-5(6)9/h4-6,8-9H,1-3,7H2/p+1/t4-,5-/m0/s1

Potential Energy
Epot(MMFF94)=17.6595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.183 g/mol
• logS: 0.39342
• SlogP: -1.4974
• Reactive groups: 0

Topological Properties

• Globularity: 0.262383
• Sterimol/B1: 2.70388
• Sterimol/B2: 3.30085
• Sterimol/B3: 4.0021
• Sterimol/B4: 4.04289
• Sterimol/L: 8.66204

Surface and Volume Properties

• Accessible surface: 310.173
• Positive charged surface: 263.411
• Negative charged surface: 46.7619
• Volume: 134
• Hydrophobic surface: 172.143
• Hydrophilic surface: 138.03

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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