ACROSORGANICS-ZINC01693401

MMsINC code: MMs00011195

• Type: Neutral
• Formula: C₉H₂₁NO
• SMILES: OC(CCCN(CC)CC)C
• InChI: InChI=1/C9H21NO/c1-4-10(5-2)8-6-7-9(3)11/h9,11H,4-8H2,1-3H3/t9-/m0/s1

Potential Energy
Epot(MMFF94)=15.2636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.273 g/mol
• logS: -0.67106
• SlogP: 1.4892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0731492
• Sterimol/B1: 2.14078
• Sterimol/B2: 2.54727
• Sterimol/B3: 3.579
• Sterimol/B4: 6.64166
• Sterimol/L: 12.3525

Surface and Volume Properties

• Accessible surface: 414.302
• Positive charged surface: 327.686
• Negative charged surface: 86.6164
• Volume: 192.375
• Hydrophobic surface: 306.026
• Hydrophilic surface: 108.276

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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