MICROSOURCE-ZINC03978170

MMsINC code: MMs02188806

• Type: Neutral
• Formula: C₃₁H₄₀O₈
• SMILES: O1C(C2(C(CC1=O)=C1C(CC2)C2(C)C(CC(OC)=O)C(C)(C)C(OC(=O)C(C)C)C(C1)C2=O)C)c1ccoc1
• InChI: InChI=1/C31H40O8/c1-16(2)28(35)39-27-19-12-18-20(31(6,25(19)34)22(29(27,3)4)14-23(32)36-7)8-10-30(5)21(18)13-24(33)38-26(30)17-9-11-37-15-17/h9,11,15-16,19-20,22,26-27H,8,10,12-14H2,1-7H3/t19-,20-,22+,26+,27+,30-,31-/m1/s1

Potential Energy
Epot(MMFF94)=259.323 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 540.653 g/mol
• logS: -4.51806
• SlogP: 5.4582
• Reactive groups: 1

Topological Properties

• Globularity: 0.168182
• Sterimol/B1: 3.45285
• Sterimol/B2: 4.08337
• Sterimol/B3: 6.62102
• Sterimol/B4: 7.03998
• Sterimol/L: 19.2895

Surface and Volume Properties

• Accessible surface: 726.505
• Positive charged surface: 455.499
• Negative charged surface: 271.006
• Volume: 505.125
• Hydrophobic surface: 522.953
• Hydrophilic surface: 203.552

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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