NCID-ZINC01733920

MMsINC code: MMs02356287

• Type: Neutral
• Formula: C₇H₁₄O₂
• SMILES: OC(=O)CC(C(C)C)C
• InChI: InChI=1/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)/t6-/m1/s1

Potential Energy
Epot(MMFF94)=16.4031 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 130.187 g/mol
• logS: -1.85639
• SlogP: 1.7532
• Reactive groups: 0

Topological Properties

• Globularity: 0.134897
• Sterimol/B1: 2.1053
• Sterimol/B2: 2.69846
• Sterimol/B3: 3.03637
• Sterimol/B4: 5.50933
• Sterimol/L: 10.6084

Surface and Volume Properties

• Accessible surface: 325.79
• Positive charged surface: 218.14
• Negative charged surface: 107.65
• Volume: 142.5
• Hydrophobic surface: 173.696
• Hydrophilic surface: 152.094

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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