PUBCHEM-ZINC06036393

MMsINC code: MMs03506223

• Type: Neutral
• Formula: C₂₀H₃₄O₅
• SMILES: O1CC2(OC(CC2)C1(CCCC(C(O)CC=C(C)C)C)C)CC(O)=O
• InChI: InChI=1/C20H34O5/c1-14(2)7-8-16(21)15(3)6-5-10-19(4)17-9-11-20(25-17,13-24-19)12-18(22)23/h7,15-17,21H,5-6,8-13H2,1-4H3,(H,22,23)/t15-,16-,17+,19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=109.869 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.487 g/mol
• logS: -2.94072
• SlogP: 3.6914
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728922
• Sterimol/B1: 1.969
• Sterimol/B2: 3.8788
• Sterimol/B3: 4.29089
• Sterimol/B4: 6.23793
• Sterimol/L: 20.2608

Surface and Volume Properties

• Accessible surface: 644.427
• Positive charged surface: 462.388
• Negative charged surface: 182.038
• Volume: 362.875
• Hydrophobic surface: 467.639
• Hydrophilic surface: 176.788

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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