PUBCHEM-ZINC03796046

MMsINC code: MMs03076425

• Type: Neutral
• Formula: C₂₄H₃₄O₅
• SMILES: OC1CC2C(C\C(\C2)=C/COCCCC(O)=O)C1C#CC(O)C(CC#CCC)C
• InChI: InChI=1/C24H34O5/c1-3-4-5-7-17(2)22(25)10-9-20-21-15-18(14-19(21)16-23(20)26)11-13-29-12-6-8-24(27)28/h11,17,19-23,25-26H,3,6-8,12-16H2,1-2H3,(H,27,28)/b18-11+/t17-,19-,20+,21-,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=54.0805 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.531 g/mol
• logS: -3.70034
• SlogP: 3.00512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0526039
• Sterimol/B1: 2.40983
• Sterimol/B2: 3.26264
• Sterimol/B3: 5.35699
• Sterimol/B4: 10.9491
• Sterimol/L: 22.4407

Surface and Volume Properties

• Accessible surface: 794.309
• Positive charged surface: 576.485
• Negative charged surface: 217.824
• Volume: 418.75
• Hydrophobic surface: 491.689
• Hydrophilic surface: 302.62

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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