NCID-ZINC05648753

MMsINC code: MMs02483105

• Type: Neutral
• Formula: C₃₃H₄₄O₈
• SMILES: O(C(=O)C)C1C2C(C)C(=O)C=CC2(C2CCC3\C(=C(\CCC=C(C)C)/C(O)=O)\C(OC(=O)C)CC3(C)C2(C)C1=O)C
• InChI: InChI=1/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22-,24-,25+,27+,28-,31-,32-,33-/m0/s1

Potential Energy
Epot(MMFF94)=293.446 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.707 g/mol
• logS: -6.61408
• SlogP: 5.4001
• Reactive groups: 1

Topological Properties

• Globularity: 0.114395
• Sterimol/B1: 2.52107
• Sterimol/B2: 5.0147
• Sterimol/B3: 6.18828
• Sterimol/B4: 9.46884
• Sterimol/L: 17.4981

Surface and Volume Properties

• Accessible surface: 793.196
• Positive charged surface: 511.494
• Negative charged surface: 281.703
• Volume: 539
• Hydrophobic surface: 562.832
• Hydrophilic surface: 230.364

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0