PUBCHEM-ZINC06762240

MMsINC code: MMs03855607

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

Potential Energy
Epot(MMFF94)=12.5604 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.211 g/mol
• logS: -1.3647
• SlogP: 0.232
• Reactive groups: 1

Topological Properties

• Globularity: 0.153503
• Sterimol/B1: 2.32857
• Sterimol/B2: 2.43873
• Sterimol/B3: 3.67408
• Sterimol/B4: 4.36161
• Sterimol/L: 11.3387

Surface and Volume Properties

• Accessible surface: 346.868
• Positive charged surface: 275.275
• Negative charged surface: 71.5931
• Volume: 153.75
• Hydrophobic surface: 196.062
• Hydrophilic surface: 150.806

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