PUBCHEM-ZINC06032077

MMsINC code: MMs03504750

• Type: Neutral
• Formula: C₂₀H₃₄O₃
• SMILES: OC1(CC(O)C2C(CCCC2(CO)C)(C)C1CCC(C=C)=C)C
• InChI: InChI=1/C20H34O3/c1-6-14(2)8-9-16-19(4)11-7-10-18(3,13-21)17(19)15(22)12-20(16,5)23/h6,15-17,21-23H,1-2,7-13H2,3-5H3/t15-,16+,17-,18-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=149.463 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.489 g/mol
• logS: -4.71709
• SlogP: 3.4456
• Reactive groups: 0

Topological Properties

• Globularity: 0.135604
• Sterimol/B1: 2.13614
• Sterimol/B2: 4.86655
• Sterimol/B3: 5.01459
• Sterimol/B4: 5.0869
• Sterimol/L: 15.0954

Surface and Volume Properties

• Accessible surface: 544.969
• Positive charged surface: 375.317
• Negative charged surface: 169.652
• Volume: 343.625
• Hydrophobic surface: 336.604
• Hydrophilic surface: 208.365

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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