NCID-ZINC05600406

MMsINC code: MMs02478974

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: OC1C([NH3+])CCCC1O
• InChI: InChI=1/C6H13NO2/c7-4-2-1-3-5(8)6(4)9/h4-6,8-9H,1-3,7H2/p+1/t4-,5-,6+/m1/s1

Potential Energy
Epot(MMFF94)=18.5288 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: 0.247208
• Sterimol/B1: 2.46682
• Sterimol/B2: 2.58161
• Sterimol/B3: 3.36662
• Sterimol/B4: 5.52935
• Sterimol/L: 8.74449

Surface and Volume Properties

• Accessible surface: 308.595
• Positive charged surface: 259.38
• Negative charged surface: 49.2151
• Volume: 133.25
• Hydrophobic surface: 168.071
• Hydrophilic surface: 140.524

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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