PUBCHEM-ZINC06762240

MMsINC code: MMs03855606

• Type: Neutral
• Formula: C₇H₁₅NO
• SMILES: O=CC(N)CCC(C)C
• InChI: InChI=1/C7H15NO/c1-6(2)3-4-7(8)5-9/h5-7H,3-4,8H2,1-2H3/t7-/m1/s1

Potential Energy
Epot(MMFF94)=22.1887 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.203 g/mol
• logS: -1.38909
• SlogP: 0.9488
• Reactive groups: 1

Topological Properties

• Globularity: 0.166986
• Sterimol/B1: 2.14129
• Sterimol/B2: 2.91735
• Sterimol/B3: 3.65226
• Sterimol/B4: 4.619
• Sterimol/L: 11.1459

Surface and Volume Properties

• Accessible surface: 341.03
• Positive charged surface: 254.257
• Negative charged surface: 86.7727
• Volume: 149.125
• Hydrophobic surface: 192.882
• Hydrophilic surface: 148.148

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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