ACROSORGANICS-ZINC01696686

MMsINC code: MMs00011285

• Type: Neutral
• Formula: C₅H₁₂O
• SMILES: OC(C(C)C)C
• InChI: InChI=1/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3/t5-/m1/s1

Potential Energy
Epot(MMFF94)=12.0365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.15 g/mol
• logS: -0.44596
• SlogP: 1.0232
• Reactive groups: 0

Topological Properties

• Globularity: 0.306968
• Sterimol/B1: 2.37986
• Sterimol/B2: 2.80042
• Sterimol/B3: 3.23368
• Sterimol/B4: 4.2259
• Sterimol/L: 8.49929

Surface and Volume Properties

• Accessible surface: 271.542
• Positive charged surface: 201.119
• Negative charged surface: 70.4233
• Volume: 107.125
• Hydrophobic surface: 172.064
• Hydrophilic surface: 99.478

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• 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