NCID-ZINC01558726

MMsINC code: MMs02221652

• 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+,6-

Potential Energy
Epot(MMFF94)=17.191 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: 0.321737
• Sterimol/B1: 2.3245
• Sterimol/B2: 2.77833
• Sterimol/B3: 3.24193
• Sterimol/B4: 5.60707
• Sterimol/L: 9.01624

Surface and Volume Properties

• Accessible surface: 307.328
• Positive charged surface: 258.952
• Negative charged surface: 48.376
• Volume: 135.125
• Hydrophobic surface: 170.879
• Hydrophilic surface: 136.449

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