PUBCHEM-ZINC00689903

MMsINC code: MMs02728243

• Type: Neutral
• Formula: C₂₈H₃₈O₇
• SMILES: O1C=C(C=CC1=O)C1CCC2(O)C3C(C4(C(CC(OC(=O)C)CC4)CC3)C)C(OC(=O)C)CC12C
• InChI: InChI=1/C28H38O7/c1-16(29)34-20-9-11-26(3)19(13-20)6-7-22-25(26)23(35-17(2)30)14-27(4)21(10-12-28(22,27)32)18-5-8-24(31)33-15-18/h5,8,15,19-23,25,32H,6-7,9-14H2,1-4H3/t19-,20-,21+,22-,23+,25-,26+,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=199.176 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.605 g/mol
• logS: -5.26235
• SlogP: 4.2304
• Reactive groups: 0

Topological Properties

• Globularity: 0.309592
• Sterimol/B1: 2.53627
• Sterimol/B2: 4.04889
• Sterimol/B3: 5.98551
• Sterimol/B4: 9.33937
• Sterimol/L: 16.2171

Surface and Volume Properties

• Accessible surface: 690.957
• Positive charged surface: 422.102
• Negative charged surface: 268.855
• Volume: 462.25
• Hydrophobic surface: 509.204
• Hydrophilic surface: 181.753

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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