PUBCHEM-ZINC06096219

MMsINC code: MMs03542316

• Type: Neutral
• Formula: C₂₃H₃₂O₅
• SMILES: OC1CC(O)C(\C=C\C(O)CCc2ccccc2)C1C\C=C\CCCC(O)=O
• InChI: InChI=1/C23H32O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-22,24-26H,2,7,10-13,16H2,(H,27,28)/b6-1+,15-14+/t18-,19+,20+,21-,22-/m0/s1

Potential Energy
Epot(MMFF94)=66.3409 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.504 g/mol
• logS: -2.99284
• SlogP: 3.09537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0580904
• Sterimol/B1: 3.34196
• Sterimol/B2: 3.9313
• Sterimol/B3: 4.77977
• Sterimol/B4: 7.70738
• Sterimol/L: 21.3619

Surface and Volume Properties

• Accessible surface: 743.236
• Positive charged surface: 514.442
• Negative charged surface: 228.794
• Volume: 397.25
• Hydrophobic surface: 511.512
• Hydrophilic surface: 231.724

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1