PUBCHEM-ZINC05599140

MMsINC code: MMs03319136

• Type: Neutral
• Formula: C₂₁H₃₄O₇
• SMILES: O1C(CC)C(O)(\C=C(/CC(CC2(OCC(O)(C2)C(=O)C(C)C1=O)OC)C)\C)C
• InChI: InChI=1/C21H34O7/c1-7-16-19(5,24)9-13(2)8-14(3)10-21(26-6)11-20(25,12-27-21)17(22)15(4)18(23)28-16/h9,14-16,24-25H,7-8,10-12H2,1-6H3/b13-9-/t14-,15-,16+,19-,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=186.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.496 g/mol
• logS: -3.6559
• SlogP: 2.1347
• Reactive groups: 0

Topological Properties

• Globularity: 0.355223
• Sterimol/B1: 2.45286
• Sterimol/B2: 4.97567
• Sterimol/B3: 7.02145
• Sterimol/B4: 7.23084
• Sterimol/L: 11.9464

Surface and Volume Properties

• Accessible surface: 560.406
• Positive charged surface: 398.659
• Negative charged surface: 161.748
• Volume: 381.25
• Hydrophobic surface: 375.881
• Hydrophilic surface: 184.525

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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