PUBCHEM-ZINC05853299

MMsINC code: MMs03418123

• Type: Neutral
• Formula: C₇H₁₇N
• SMILES: N(C(C(C)C)C)CC
• InChI: InChI=1/C7H17N/c1-5-8-7(4)6(2)3/h6-8H,5H2,1-4H3/t7-/m0/s1

Potential Energy
Epot(MMFF94)=10.0429 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 115.22 g/mol
• logS: -0.74265
• SlogP: 1.6404
• Reactive groups: 0

Topological Properties

• Globularity: 0.181685
• Sterimol/B1: 2.85526
• Sterimol/B2: 3.14564
• Sterimol/B3: 3.52899
• Sterimol/B4: 3.76283
• Sterimol/L: 10.8132

Surface and Volume Properties

• Accessible surface: 333.158
• Positive charged surface: 249.544
• Negative charged surface: 83.6141
• Volume: 147.75
• Hydrophobic surface: 243.95
• Hydrophilic surface: 89.208

Pharmacophoric Properties

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