FDA-ZINC03830200

MMsINC code: MMs01725977

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: OC1CC(=O)C(CCCCCCC(O)=O)C1\C=C\C(O)CCCCC
• InChI: InChI=1/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17-,19+/m0/s1

Potential Energy
Epot(MMFF94)=37.1432 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -3.46795
• SlogP: 3.4751
• Reactive groups: 0

Topological Properties

• Globularity: 0.0582586
• Sterimol/B1: 2.85349
• Sterimol/B2: 3.57634
• Sterimol/B3: 4.36468
• Sterimol/B4: 10.9672
• Sterimol/L: 17.5381

Surface and Volume Properties

• Accessible surface: 701.072
• Positive charged surface: 526.195
• Negative charged surface: 174.877
• Volume: 369.375
• Hydrophobic surface: 465.736
• Hydrophilic surface: 235.336

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1