NCID-ZINC05567890

MMsINC code: MMs02476270

• Type: Neutral
• Formula: C₃₅H₅₄O₇
• SMILES: O1CC(OC(=O)\C(=C/CCC2=CCC(CC2O)C(C)=C)\C)C(O)C(O)C1OCC(CCCC=1CCC(CC=1)C(C)=C)C
• InChI: InChI=1/C35H54O7/c1-22(2)27-15-13-26(14-16-27)11-7-9-24(5)20-40-35-33(38)32(37)31(21-41-35)42-34(39)25(6)10-8-12-28-17-18-29(23(3)4)19-30(28)36/h10,13,17,24,27,29-33,35-38H,1,3,7-9,11-12,14-16,18-21H2,2,4-6H3/b25-10+/t24-,27-,29-,30-,31+,32+,33+,35-/m0/s1

Potential Energy
Epot(MMFF94)=139.272 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 586.81 g/mol
• logS: -6.98697
• SlogP: 6.1018
• Reactive groups: 0

Topological Properties

• Globularity: 0.0272317
• Sterimol/B1: 4.32171
• Sterimol/B2: 4.41994
• Sterimol/B3: 7.3184
• Sterimol/B4: 7.82956
• Sterimol/L: 28.6523

Surface and Volume Properties

• Accessible surface: 1037.75
• Positive charged surface: 745.056
• Negative charged surface: 292.696
• Volume: 616.75
• Hydrophobic surface: 779.564
• Hydrophilic surface: 258.186

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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