MICROSOURCE-ZINC03978222

MMsINC code: MMs02188870

• Type: Neutral
• Formula: C₃₁H₄₄O₈
• SMILES: O1CC(CC1=O)C1CC=C2C1(CCC1C(C(OC(=O)C)CC(OC)=O)(C)C(CC(OC(=O)C)C12C)C(C)=C)C
• InChI: InChI=1/C31H44O8/c1-17(2)22-14-25(38-18(3)32)31(7)23-10-9-21(20-13-28(35)37-16-20)29(23,5)12-11-24(31)30(22,6)26(39-19(4)33)15-27(34)36-8/h10,20-22,24-26H,1,9,11-16H2,2-8H3/t20-,21-,22-,24-,25+,26-,29-,30-,31-/m0/s1

Potential Energy
Epot(MMFF94)=258.649 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.685 g/mol
• logS: -5.80063
• SlogP: 4.9472
• Reactive groups: 1

Topological Properties

• Globularity: 0.212837
• Sterimol/B1: 3.89043
• Sterimol/B2: 3.8979
• Sterimol/B3: 5.39534
• Sterimol/B4: 10.3082
• Sterimol/L: 15.7791

Surface and Volume Properties

• Accessible surface: 753.185
• Positive charged surface: 493.553
• Negative charged surface: 259.632
• Volume: 520.5
• Hydrophobic surface: 551.245
• Hydrophilic surface: 201.94

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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