TYGER-ZINC04202838

MMsINC code: MMs03950442

• Type: Neutral
• Formula: C₈H₁₇NO
• SMILES: OCC1CCCCCC1N
• InChI: InChI=1/C8H17NO/c9-8-5-3-1-2-4-7(8)6-10/h7-8,10H,1-6,9H2/t7-,8-/m1/s1

Potential Energy
Epot(MMFF94)=28.8642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.23 g/mol
• logS: -0.94028
• SlogP: 0.8863
• Reactive groups: 0

Topological Properties

• Globularity: 0.239214
• Sterimol/B1: 2.84964
• Sterimol/B2: 3.21171
• Sterimol/B3: 3.33338
• Sterimol/B4: 5.14189
• Sterimol/L: 9.6356

Surface and Volume Properties

• Accessible surface: 334.6
• Positive charged surface: 273.431
• Negative charged surface: 61.1691
• Volume: 157
• Hydrophobic surface: 238.91
• Hydrophilic surface: 95.69

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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