PUBCHEM-ZINC05832649

MMsINC code: MMs03406276

• Type: Neutral
• Formula: C₉H₁₃N
• SMILES: N(CCC)(CC#C)CC#C
• InChI: InChI=1/C9H13N/c1-4-7-10(8-5-2)9-6-3/h1-2H,6-9H2,3H3

Potential Energy
Epot(MMFF94)=21.2165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.21 g/mol
• logS: -1.85471
• SlogP: 0.964816
• Reactive groups: 0

Topological Properties

• Globularity: 0.269049
• Sterimol/B1: 2.11852
• Sterimol/B2: 2.98041
• Sterimol/B3: 2.98997
• Sterimol/B4: 6.95326
• Sterimol/L: 10.9224

Surface and Volume Properties

• Accessible surface: 368.104
• Positive charged surface: 200.083
• Negative charged surface: 168.021
• Volume: 167.125
• Hydrophobic surface: 297.08
• Hydrophilic surface: 71.024

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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