ACROSORGANICS-ZINC00967772

MMsINC code: MMs00008370

• Type: Neutral
• Formula: C₅H₁₂O
• SMILES: O(C(C)(C)C)C
• InChI: InChI=1/C5H12O/c1-5(2,3)6-4/h1-4H3

Potential Energy
Epot(MMFF94)=23.3147 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 88.15 g/mol
• logS: -0.71481
• SlogP: 1.4313
• Reactive groups: 0

Topological Properties

• Globularity: 0.420618
• Sterimol/B1: 2.22922
• Sterimol/B2: 2.37485
• Sterimol/B3: 3.68966
• Sterimol/B4: 4.87438
• Sterimol/L: 8.21978

Surface and Volume Properties

• Accessible surface: 273.329
• Positive charged surface: 207.581
• Negative charged surface: 65.7477
• Volume: 110
• Hydrophobic surface: 207.581
• Hydrophilic surface: 65.748

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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