NCID-ZINC05940109

MMsINC code: MMs02512102

• Type: Neutral
• Formula: C₂₇H₄₀O₆
• SMILES: O1C(CC2C3(C(CCC12COC(=O)C)C1(C(CC3)C(CCC1)(C)C)C)C)C1=CC(OC1O)=O
• InChI: InChI=1/C27H40O6/c1-16(28)31-15-27-12-8-20-25(4)10-6-9-24(2,3)19(25)7-11-26(20,5)21(27)14-18(33-27)17-13-22(29)32-23(17)30/h13,18-21,23,30H,6-12,14-15H2,1-5H3/t18-,19+,20+,21+,23+,25+,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=165.76 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.611 g/mol
• logS: -8.57419
• SlogP: 4.5377
• Reactive groups: 0

Topological Properties

• Globularity: 0.120974
• Sterimol/B1: 2.26721
• Sterimol/B2: 3.79875
• Sterimol/B3: 4.52443
• Sterimol/B4: 9.05822
• Sterimol/L: 17.4399

Surface and Volume Properties

• Accessible surface: 661.507
• Positive charged surface: 428.196
• Negative charged surface: 233.311
• Volume: 446.25
• Hydrophobic surface: 456.893
• Hydrophilic surface: 204.614

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 0