NCID-ZINC05410515

MMsINC code: MMs02459993

• Type: Neutral
• Formula: C₃₂H₄₄O₈
• SMILES: OC1CC2(C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC2(C)C1C(OC(=O)C)(C(=O)\C=C/C(O)(C)C)C)C
• InChI: InChI=1/C32H44O8/c1-17(33)40-32(9,23(36)12-13-27(2,3)39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12-/t19-,21+,22+,25+,29-,30+,31-,32-/m0/s1

Potential Energy
Epot(MMFF94)=659.554 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.696 g/mol
• logS: -4.98817
• SlogP: 4.1902
• Reactive groups: 1

Topological Properties

• Globularity: 0.126738
• Sterimol/B1: 2.05301
• Sterimol/B2: 4.66558
• Sterimol/B3: 5.04878
• Sterimol/B4: 9.27114
• Sterimol/L: 18.7767

Surface and Volume Properties

• Accessible surface: 733.384
• Positive charged surface: 463.965
• Negative charged surface: 269.419
• Volume: 517.75
• Hydrophobic surface: 439.738
• Hydrophilic surface: 293.646

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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