NCID-ZINC05183086

MMsINC code: MMs02446844

• Type: Neutral
• Formula: C₂₈H₄₀O₇
• SMILES: O1C(=O)C(C)=C(CC1C(O)(C)C1(O)CCC2C3C(CCC12C)C1(C)C(O)(CC=CC1=O)C(O)C3)C
• InChI: InChI=1/C28H40O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-9-18-17-14-21(30)27(33)10-6-7-20(29)25(27,4)19(17)8-11-24(18,28)3/h6-7,17-19,21-22,30,32-34H,8-14H2,1-5H3/t17-,18+,19-,21+,22-,24+,25+,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=333.194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 488.621 g/mol
• logS: -3.50178
• SlogP: 2.5939
• Reactive groups: 1

Topological Properties

• Globularity: 0.248722
• Sterimol/B1: 2.61588
• Sterimol/B2: 3.53682
• Sterimol/B3: 6.09965
• Sterimol/B4: 9.12177
• Sterimol/L: 14.1063

Surface and Volume Properties

• Accessible surface: 639.731
• Positive charged surface: 424.009
• Negative charged surface: 215.722
• Volume: 456.75
• Hydrophobic surface: 426.438
• Hydrophilic surface: 213.293

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0