PUBCHEM-ZINC02539392

MMsINC code: MMs02896410

• Type: Neutral
• Formula: C₆H₁₃N
• SMILES: N(CC(C)=C)CC
• InChI: InChI=1/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3

Potential Energy
Epot(MMFF94)=2.99565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 99.177 g/mol
• logS: -0.19787
• SlogP: 1.172
• Reactive groups: 0

Topological Properties

• Globularity: 0.124383
• Sterimol/B1: 2.33907
• Sterimol/B2: 3.16471
• Sterimol/B3: 3.64073
• Sterimol/B4: 3.90268
• Sterimol/L: 10.4086

Surface and Volume Properties

• Accessible surface: 319.273
• Positive charged surface: 234.553
• Negative charged surface: 84.72
• Volume: 127.625
• Hydrophobic surface: 238.254
• Hydrophilic surface: 81.019

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