FDA-ZINC08101185

MMsINC code: MMs01727726

• Type: Neutral
• Formula: C₃₀H₄₂O₈
• SMILES: O1C(C)C(O)C(O)C(O)C1OC1CCC2(C3C(CCC2=C1)C1(O)CCC(C1(CC3)C)C=1C=CC(OC=1)=O)C
• InChI: InChI=1/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19+,20-,21+,22+,24+,25-,26-,27-,28-,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=256.493 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.658 g/mol
• logS: -4.89201
• SlogP: 2.8899
• Reactive groups: 0

Topological Properties

• Globularity: 0.13289
• Sterimol/B1: 3.73659
• Sterimol/B2: 3.81692
• Sterimol/B3: 5.16717
• Sterimol/B4: 8.37709
• Sterimol/L: 17.4185

Surface and Volume Properties

• Accessible surface: 726.19
• Positive charged surface: 499.862
• Negative charged surface: 226.327
• Volume: 494.875
• Hydrophobic surface: 466.738
• Hydrophilic surface: 259.452

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 12

Drug- and Lead-like Properties

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