ACROSORGANICS-ZINC02140970

MMsINC code: MMs00012888

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=15.5475 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: 0.0960526
• Sterimol/B1: 2.16553
• Sterimol/B2: 2.87587
• Sterimol/B3: 3.66572
• Sterimol/B4: 6.61592
• Sterimol/L: 12.3887

Surface and Volume Properties

• Accessible surface: 414.779
• Positive charged surface: 329.213
• Negative charged surface: 85.5665
• Volume: 191.75
• Hydrophobic surface: 307.251
• Hydrophilic surface: 107.528

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