PUBCHEM-ZINC02563269

MMsINC code: MMs02901590

• Type: Neutral
• Formula: C₇H₁₂O₃
• SMILES: OC(=O)CCCCCC=O
• InChI: InChI=1/C7H12O3/c8-6-4-2-1-3-5-7(9)10/h6H,1-5H2,(H,9,10)

Potential Energy
Epot(MMFF94)=-2.03523 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.17 g/mol
• logS: -0.30153
• SlogP: 1.2204
• Reactive groups: 1

Topological Properties

• Globularity: 0.0512977
• Sterimol/B1: 2.2115
• Sterimol/B2: 2.43604
• Sterimol/B3: 2.63847
• Sterimol/B4: 3.77549
• Sterimol/L: 13.3344

Surface and Volume Properties

• Accessible surface: 351.819
• Positive charged surface: 242.324
• Negative charged surface: 109.495
• Volume: 144.625
• Hydrophobic surface: 190.201
• Hydrophilic surface: 161.618

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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