PUBCHEM-ZINC01849686

MMsINC code: MMs02825322

• Type: Neutral
• Formula: C₁₀H₂₀O₂
• SMILES: OC(=O)CCCCCC(C)(C)C
• InChI: InChI=1/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)

Potential Energy
Epot(MMFF94)=15.8213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.268 g/mol
• logS: -3.40205
• SlogP: 3.0676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852467
• Sterimol/B1: 2.37475
• Sterimol/B2: 2.39525
• Sterimol/B3: 3.93609
• Sterimol/B4: 4.87449
• Sterimol/L: 14.3615

Surface and Volume Properties

• Accessible surface: 417.916
• Positive charged surface: 295.43
• Negative charged surface: 122.486
• Volume: 194
• Hydrophobic surface: 265.201
• Hydrophilic surface: 152.715

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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