PUBCHEM-ZINC04202840

MMsINC code: MMs03099105

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=45.6528 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: 0.329313
• Sterimol/B1: 3.28483
• Sterimol/B2: 3.33764
• Sterimol/B3: 3.5204
• Sterimol/B4: 4.41327
• Sterimol/L: 9.85524

Surface and Volume Properties

• Accessible surface: 334.423
• Positive charged surface: 277.767
• Negative charged surface: 56.6555
• Volume: 158
• Hydrophobic surface: 245.593
• Hydrophilic surface: 88.83

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