MICROSOURCE-ZINC03978157

MMsINC code: MMs02188791

• Type: Neutral
• Formula: C₂₉H₃₆O₉
• SMILES: O1C(C2(C(CC1=O)=C1C(CC2)C2(C)C(C(O)C(OC)=O)C(C)(C)C(OC(=O)C)C(C1)C2=O)C)c1ccoc1
• InChI: InChI=1/C29H36O9/c1-14(30)37-25-17-11-16-18(29(5,23(17)33)22(27(25,2)3)21(32)26(34)35-6)7-9-28(4)19(16)12-20(31)38-24(28)15-8-10-36-13-15/h8,10,13,17-18,21-22,24-25,32H,7,9,11-12H2,1-6H3/t17-,18-,21+,22+,24+,25+,28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=254.951 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 528.598 g/mol
• logS: -4.03006
• SlogP: 3.7929
• Reactive groups: 0

Topological Properties

• Globularity: 0.140708
• Sterimol/B1: 2.73512
• Sterimol/B2: 2.96759
• Sterimol/B3: 5.89355
• Sterimol/B4: 10.2754
• Sterimol/L: 17.3906

Surface and Volume Properties

• Accessible surface: 706.835
• Positive charged surface: 419.009
• Negative charged surface: 287.826
• Volume: 477.125
• Hydrophobic surface: 492.193
• Hydrophilic surface: 214.642

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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