ACROSORGANICS-ZINC02504409

MMsINC code: MMs00013656

• Type: Neutral
• Formula: C₉H₁₆O₄
• SMILES: O(C(=O)CCCCCCC(O)=O)C
• InChI: InChI=1/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)

Potential Energy
Epot(MMFF94)=1.84049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 188.223 g/mol
• logS: -1.19237
• SlogP: 1.5846
• Reactive groups: 1

Topological Properties

• Globularity: 0.0253503
• Sterimol/B1: 2.37506
• Sterimol/B2: 2.37586
• Sterimol/B3: 2.80074
• Sterimol/B4: 3.28579
• Sterimol/L: 16.7664

Surface and Volume Properties

• Accessible surface: 436.966
• Positive charged surface: 329.812
• Negative charged surface: 107.155
• Volume: 188.25
• Hydrophobic surface: 293.414
• Hydrophilic surface: 143.552

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