NCID-ZINC05760049

MMsINC code: MMs02495840

• Type: Neutral
• Formula: C₂₅H₃₈O₆
• SMILES: O(C(=O)\C(=C/C)\C)C1C=C(CC(OC(=O)\C(=C/C)\C)C2C1(C)C(O)CC2(O)C(C)C)C
• InChI: InChI=1/C25H38O6/c1-9-16(6)22(27)30-18-11-15(5)12-20(31-23(28)17(7)10-2)24(8)19(26)13-25(29,14(3)4)21(18)24/h9-10,12,14,18-21,26,29H,11,13H2,1-8H3/b16-9-,17-10+/t18-,19-,20+,21+,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=181.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.573 g/mol
• logS: -3.99173
• SlogP: 3.8666
• Reactive groups: 0

Topological Properties

• Globularity: 0.285101
• Sterimol/B1: 2.44645
• Sterimol/B2: 2.9954
• Sterimol/B3: 7.06486
• Sterimol/B4: 8.76
• Sterimol/L: 16.2147

Surface and Volume Properties

• Accessible surface: 705.705
• Positive charged surface: 465.145
• Negative charged surface: 240.56
• Volume: 440.875
• Hydrophobic surface: 536.027
• Hydrophilic surface: 169.678

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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