OAKWOOD-ZINC02384180

MMsINC code: MMs02543516

• Type: Neutral
• Formula: C₇H₁₄O₃
• SMILES: OC(=O)CCCCCCO
• InChI: InChI=1/C7H14O3/c8-6-4-2-1-3-5-7(9)10/h8H,1-6H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-2.89354 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.186 g/mol
• logS: -0.38629
• SlogP: 1.0138
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414125
• Sterimol/B1: 2.13055
• Sterimol/B2: 2.37496
• Sterimol/B3: 2.37591
• Sterimol/B4: 3.79593
• Sterimol/L: 14.0687

Surface and Volume Properties

• Accessible surface: 364.97
• Positive charged surface: 272.968
• Negative charged surface: 92.0019
• Volume: 149.75
• Hydrophobic surface: 212.213
• Hydrophilic surface: 152.757

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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