PUBCHEM-ZINC00689864

MMsINC code: MMs02728215

• Type: Neutral
• Formula: C₂₈H₃₆O₈
• SMILES: O1C=C(C=CC1=O)C1C2(C3(OC3C1OC(=O)C)C1C(CC2)C2(CCC(OC(=O)C)CC2(O)CC1)C)C
• InChI: InChI=1/C28H36O8/c1-15(29)34-18-7-10-25(3)19-8-11-26(4)22(17-5-6-21(31)33-14-17)23(35-16(2)30)24-28(26,36-24)20(19)9-12-27(25,32)13-18/h5-6,14,18-20,22-24,32H,7-13H2,1-4H3/t18-,19-,20+,22-,23+,24-,25+,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=227.146 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.588 g/mol
• logS: -4.96228
• SlogP: 3.3617
• Reactive groups: 1

Topological Properties

• Globularity: 0.0930123
• Sterimol/B1: 4.18183
• Sterimol/B2: 4.24165
• Sterimol/B3: 4.2597
• Sterimol/B4: 5.47371
• Sterimol/L: 19.3135

Surface and Volume Properties

• Accessible surface: 680.326
• Positive charged surface: 420.716
• Negative charged surface: 259.61
• Volume: 458.125
• Hydrophobic surface: 484.588
• Hydrophilic surface: 195.738

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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