ACROSORGANICS-ZINC02041093

MMsINC code: MMs00012733

• Type: Neutral
• Formula: C₆H₁₄O
• SMILES: O(C(C)C)C(C)C
• InChI: InChI=1/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3

Potential Energy
Epot(MMFF94)=11.0353 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 102.177 g/mol
• logS: -1.04202
• SlogP: 1.8198
• Reactive groups: 0

Topological Properties

• Globularity: 0.18185
• Sterimol/B1: 2.42262
• Sterimol/B2: 2.47637
• Sterimol/B3: 3.20412
• Sterimol/B4: 4.34845
• Sterimol/L: 9.24643

Surface and Volume Properties

• Accessible surface: 311.321
• Positive charged surface: 224.969
• Negative charged surface: 86.3518
• Volume: 126.25
• Hydrophobic surface: 224.687
• Hydrophilic surface: 86.634

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