PUBCHEM-ZINC05157693

MMsINC code: MMs03214084

• Type: Neutral
• Formula: C₁₈H₂₆O₈
• SMILES: O1C2(CC(OC2=O)CCCCCCCCC=C)C(O)(C(O)=O)C(O)C1=O
• InChI: InChI=1/C18H26O8/c1-2-3-4-5-6-7-8-9-10-12-11-17(16(23)25-12)18(24,15(21)22)13(19)14(20)26-17/h2,12-13,19,24H,1,3-11H2,(H,21,22)/t12-,13+,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=78.1278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.398 g/mol
• logS: -4.79523
• SlogP: 1.0809
• Reactive groups: 0

Topological Properties

• Globularity: 0.0373196
• Sterimol/B1: 3.3745
• Sterimol/B2: 3.75747
• Sterimol/B3: 4.37144
• Sterimol/B4: 5.02438
• Sterimol/L: 20.538

Surface and Volume Properties

• Accessible surface: 654.013
• Positive charged surface: 422.406
• Negative charged surface: 231.607
• Volume: 340.625
• Hydrophobic surface: 348.352
• Hydrophilic surface: 305.661

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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