NCID-ZINC05023919

MMsINC code: MMs02429447

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1CC(=O)C(C\C=C/CCCC(O)=O)C1\C=C/C(O)CCCCC
• InChI: InChI=1/C20H32O5/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/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12-/t15-,16+,17+,19+/m0/s1

Potential Energy
Epot(MMFF94)=65.2184 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -2.93053
• SlogP: 3.2511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0944385
• Sterimol/B1: 2.66945
• Sterimol/B2: 5.03332
• Sterimol/B3: 5.56421
• Sterimol/B4: 9.22377
• Sterimol/L: 16.3452

Surface and Volume Properties

• Accessible surface: 679.542
• Positive charged surface: 489.848
• Negative charged surface: 189.694
• Volume: 366.125
• Hydrophobic surface: 415.659
• Hydrophilic surface: 263.883

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