PUBCHEM-ZINC03915682

MMsINC code: MMs03084574

• Type: Neutral
• Formula: C₂₂H₃₀O₆
• SMILES: O(C(=O)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C1)C)CO)C2(C)C
• InChI: InChI=1/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=157.073 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.476 g/mol
• logS: -2.04517
• SlogP: 1.5301
• Reactive groups: 1

Topological Properties

• Globularity: 0.20227
• Sterimol/B1: 2.58015
• Sterimol/B2: 4.1899
• Sterimol/B3: 4.64904
• Sterimol/B4: 8.77896
• Sterimol/L: 14.4999

Surface and Volume Properties

• Accessible surface: 606.989
• Positive charged surface: 410.078
• Negative charged surface: 196.91
• Volume: 370.25
• Hydrophobic surface: 412.878
• Hydrophilic surface: 194.111

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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