NCID-ZINC01570960

MMsINC code: MMs02231172

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O=C(C([NH3+])CC(C)C)C
• InChI: InChI=1/C7H15NO/c1-5(2)4-7(8)6(3)9/h5,7H,4,8H2,1-3H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=14.3014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -1.15564
• SlogP: 0.232
• Reactive groups: 0

Topological Properties

• Globularity: 0.222842
• Sterimol/B1: 2.05472
• Sterimol/B2: 3.57588
• Sterimol/B3: 3.83657
• Sterimol/B4: 4.67025
• Sterimol/L: 10.3976

Surface and Volume Properties

• Accessible surface: 340.946
• Positive charged surface: 250.96
• Negative charged surface: 89.9862
• Volume: 152.375
• Hydrophobic surface: 212.829
• Hydrophilic surface: 128.117

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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