PUBCHEM-ZINC05766786

MMsINC code: MMs03379789

• Type: Neutral
• Formula: C₂₁H₃₂O₇
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC(C)(C)C1C2C3C(C2C(=O)C=C3C)(CC1)C
• InChI: InChI=1/C21H32O7/c1-9-7-11(23)15-13-10(5-6-21(15,4)14(9)13)20(2,3)28-19-18(26)17(25)16(24)12(8-22)27-19/h7,10,12-19,22,24-26H,5-6,8H2,1-4H3/t10-,12+,13-,14-,15+,16+,17-,18+,19-,21+/m0/s1

Potential Energy
Epot(MMFF94)=177.461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.48 g/mol
• logS: -2.65135
• SlogP: 0.389
• Reactive groups: 1

Topological Properties

• Globularity: 0.134195
• Sterimol/B1: 4.22647
• Sterimol/B2: 4.28335
• Sterimol/B3: 4.86247
• Sterimol/B4: 5.50895
• Sterimol/L: 15.7189

Surface and Volume Properties

• Accessible surface: 596.749
• Positive charged surface: 411.653
• Negative charged surface: 166.133
• Volume: 370.375
• Hydrophobic surface: 373.625
• Hydrophilic surface: 223.124

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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: 0
• Oprea's lead like rule: 1