PUBCHEM-ZINC05158716

MMsINC code: MMs03214833

• Type: Neutral
• Formula: C₂₃H₃₆O₅
• SMILES: OC1CC(=O)C(C\C=C\CCCC(O)=O)C1\C=C\C(O)CCCCC=C(C)C
• InChI: InChI=1/C23H36O5/c1-17(2)10-6-5-7-11-18(24)14-15-20-19(21(25)16-22(20)26)12-8-3-4-9-13-23(27)28/h3,8,10,14-15,18-20,22,24,26H,4-7,9,11-13,16H2,1-2H3,(H,27,28)/b8-3+,15-14+/t18-,19+,20+,22+/m0/s1

Potential Energy
Epot(MMFF94)=48.5235 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.536 g/mol
• logS: -3.75395
• SlogP: 4.1974
• Reactive groups: 0

Topological Properties

• Globularity: 0.033109
• Sterimol/B1: 2.90494
• Sterimol/B2: 4.10227
• Sterimol/B3: 4.22643
• Sterimol/B4: 9.57492
• Sterimol/L: 22.4203

Surface and Volume Properties

• Accessible surface: 784.916
• Positive charged surface: 554.957
• Negative charged surface: 229.959
• Volume: 415.25
• Hydrophobic surface: 530.443
• Hydrophilic surface: 254.473

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