NCID-ZINC05023920

MMsINC code: MMs02429449

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=59.9059 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: 0.153868
• Sterimol/B1: 2.62272
• Sterimol/B2: 2.68726
• Sterimol/B3: 5.84626
• Sterimol/B4: 10.0876
• Sterimol/L: 14.8956

Surface and Volume Properties

• Accessible surface: 667.261
• Positive charged surface: 471.267
• Negative charged surface: 195.994
• Volume: 364.875
• Hydrophobic surface: 391.85
• Hydrophilic surface: 275.411

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