NCID-ZINC03875938

MMsINC code: MMs02381818

• Type: Ionized
• Formula: C₆H₁₄NO+
• SMILES: O1CC([NH2+]C(C1)C)C
• InChI: InChI=1/C6H13NO/c1-5-3-8-4-6(2)7-5/h5-7H,3-4H2,1-2H3/p+1/t5-,6-/m0/s1

Potential Energy
Epot(MMFF94)=36.5509 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 116.184 g/mol
• logS: -0.27899
• SlogP: -0.643
• Reactive groups: 0

Topological Properties

• Globularity: 0.251046
• Sterimol/B1: 2.45479
• Sterimol/B2: 2.56447
• Sterimol/B3: 3.562
• Sterimol/B4: 4.44225
• Sterimol/L: 9.18237

Surface and Volume Properties

• Accessible surface: 302.852
• Positive charged surface: 253.463
• Negative charged surface: 49.3891
• Volume: 131.25
• Hydrophobic surface: 224.811
• Hydrophilic surface: 78.041

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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