MICROSOURCE-ZINC03978247

MMsINC code: MMs02188895

• Type: Neutral
• Formula: C₂₈H₃₆O₇
• SMILES: O1C(C2(C3(OC3C1=O)C1(C(CC2)C2(C(CC1OC(=O)C)C(CCC2=O)(C)C)C)C)C)c1ccoc1
• InChI: InChI=1/C28H36O7/c1-15(29)33-20-13-18-24(2,3)10-8-19(30)26(18,5)17-7-11-25(4)21(16-9-12-32-14-16)34-23(31)22-28(25,35-22)27(17,20)6/h9,12,14,17-18,20-22H,7-8,10-11,13H2,1-6H3/t17-,18+,20-,21+,22+,25+,26-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=193.37 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 484.589 g/mol
• logS: -6.2142
• SlogP: 4.8802
• Reactive groups: 1

Topological Properties

• Globularity: 0.151129
• Sterimol/B1: 2.5191
• Sterimol/B2: 2.60864
• Sterimol/B3: 5.62008
• Sterimol/B4: 9.15783
• Sterimol/L: 16.075

Surface and Volume Properties

• Accessible surface: 647.078
• Positive charged surface: 360.595
• Negative charged surface: 286.483
• Volume: 452.875
• Hydrophobic surface: 451.117
• Hydrophilic surface: 195.961

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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