PUBCHEM-ZINC02035126

MMsINC code: MMs02860872

• Type: Neutral
• Formula: C₈H₁₉N
• SMILES: N(CC(C)C)CCCC
• InChI: InChI=1/C8H19N/c1-4-5-6-9-7-8(2)3/h8-9H,4-7H2,1-3H3

Potential Energy
Epot(MMFF94)=-0.589245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.247 g/mol
• logS: -1.13243
• SlogP: 2.0321
• Reactive groups: 0

Topological Properties

• Globularity: 0.0533938
• Sterimol/B1: 2.83916
• Sterimol/B2: 3.00168
• Sterimol/B3: 3.1834
• Sterimol/B4: 3.55493
• Sterimol/L: 13.3839

Surface and Volume Properties

• Accessible surface: 381.467
• Positive charged surface: 304.135
• Negative charged surface: 77.3315
• Volume: 167
• Hydrophobic surface: 308.827
• Hydrophilic surface: 72.64

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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