NCID-ZINC04777687

MMsINC code: MMs02404904

• Type: Ionized
• Formula: C₆H₁₄NO₂+
• SMILES: OC1CC([NH3+])CCC1O
• InChI: InChI=1/C6H13NO2/c7-4-1-2-5(8)6(9)3-4/h4-6,8-9H,1-3,7H2/p+1/t4-,5+,6-/m1/s1

Potential Energy
Epot(MMFF94)=15.6821 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: 0.249252
• Sterimol/B1: 2.57098
• Sterimol/B2: 2.98093
• Sterimol/B3: 3.26079
• Sterimol/B4: 5.21052
• Sterimol/L: 8.67693

Surface and Volume Properties

• Accessible surface: 308.718
• Positive charged surface: 259.267
• Negative charged surface: 49.451
• Volume: 135.125
• Hydrophobic surface: 160.546
• Hydrophilic surface: 148.172

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