NCID-ZINC05887701

MMsINC code: MMs02510121

• Type: Neutral
• Formula: C₂₇H₄₄O₇
• SMILES: OC12C=3C(CCC1(C)C(CC2)C(O)(C(O)CCC(O)(C)C)C)C1(C(CC(O)C(O)C1)C(=O)C=3)C
• InChI: InChI=1/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17+,19-,20+,21+,22+,24-,25-,26-,27+/m1/s1

Potential Energy
Epot(MMFF94)=262.802 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.642 g/mol
• logS: -3.1856
• SlogP: 1.854
• Reactive groups: 1

Topological Properties

• Globularity: 0.121644
• Sterimol/B1: 2.34502
• Sterimol/B2: 3.62
• Sterimol/B3: 5.1047
• Sterimol/B4: 9.06034
• Sterimol/L: 17.7001

Surface and Volume Properties

• Accessible surface: 686.492
• Positive charged surface: 478.38
• Negative charged surface: 208.112
• Volume: 461
• Hydrophobic surface: 388.712
• Hydrophilic surface: 297.78

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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