SIAL-ZINC04521812

MMsINC code: MMs03916689

• Type: Neutral
• Formula: C₂₀H₃₂O₅
• SMILES: OC1CC(=O)C(\C=C\C(O)CCCCCC)C1\C=C/CCCC(O)=O
• InChI: InChI=1/C20H32O5/c1-2-3-4-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-5-8-11-20(24)25/h7,10,12-13,15-18,21-22H,2-6,8-9,11,14H2,1H3,(H,24,25)/b10-7-,13-12+/t15-,16+,17+,18-/m0/s1

Potential Energy
Epot(MMFF94)=55.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 352.471 g/mol
• logS: -3.25038
• SlogP: 3.2511
• Reactive groups: 0

Topological Properties

• Globularity: 0.0481216
• Sterimol/B1: 3.22557
• Sterimol/B2: 3.42745
• Sterimol/B3: 5.71162
• Sterimol/B4: 7.49215
• Sterimol/L: 18.2754

Surface and Volume Properties

• Accessible surface: 678.663
• Positive charged surface: 482.733
• Negative charged surface: 195.931
• Volume: 366.125
• Hydrophobic surface: 423.928
• Hydrophilic surface: 254.735

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