PUBCHEM-ZINC06379722

MMsINC code: MMs03693052

• Type: Ionized
• Formula: C₇H₁₆NO+
• SMILES: O=C(C([NH3+])CCCC)C
• InChI: InChI=1/C7H15NO/c1-3-4-5-7(8)6(2)9/h7H,3-5,8H2,1-2H3/p+1/t7-/m1/s1

Potential Energy
Epot(MMFF94)=8.98872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -1.15564
• SlogP: 0.3761
• Reactive groups: 0

Topological Properties

• Globularity: 0.0844371
• Sterimol/B1: 2.79911
• Sterimol/B2: 3.02814
• Sterimol/B3: 3.37558
• Sterimol/B4: 4.07609
• Sterimol/L: 11.5604

Surface and Volume Properties

• Accessible surface: 356.241
• Positive charged surface: 271.139
• Negative charged surface: 85.1014
• Volume: 152.875
• Hydrophobic surface: 237.339
• Hydrophilic surface: 118.902

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