ACROSORGANICS-ZINC01531046

MMsINC code: MMs00008968

• Type: Neutral
• Formula: C₈H₁₄O₄
• SMILES: OC(=O)CCCCCCC(O)=O
• InChI: InChI=1/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)

Potential Energy
Epot(MMFF94)=-8.49174 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.196 g/mol
• logS: -0.78004
• SlogP: 1.4962
• Reactive groups: 0

Topological Properties

• Globularity: 0.0318272
• Sterimol/B1: 2.37492
• Sterimol/B2: 2.37586
• Sterimol/B3: 2.71891
• Sterimol/B4: 3.6578
• Sterimol/L: 15.3067

Surface and Volume Properties

• Accessible surface: 394.591
• Positive charged surface: 271.523
• Negative charged surface: 123.068
• Volume: 168.375
• Hydrophobic surface: 198.231
• Hydrophilic surface: 196.36

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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