PUBCHEM-ZINC06037684

MMsINC code: MMs03507753

• Type: Neutral
• Formula: C₂₁H₃₀O₈
• SMILES: O1C(C(O)=O)C(O)C(O)C(O)C1OC(=O)C=1C2C3(CC(CC3C=1)(C)C)C(CC2)C
• InChI: InChI=1/C21H30O8/c1-9-4-5-12-11(6-10-7-20(2,3)8-21(9,10)12)18(27)29-19-15(24)13(22)14(23)16(28-19)17(25)26/h6,9-10,12-16,19,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9-,10+,12-,13-,14-,15+,16-,19+,21+/m0/s1

Potential Energy
Epot(MMFF94)=143.475 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.463 g/mol
• logS: -5.2488
• SlogP: 0.8305
• Reactive groups: 0

Topological Properties

• Globularity: 0.131724
• Sterimol/B1: 3.16097
• Sterimol/B2: 3.85073
• Sterimol/B3: 4.5145
• Sterimol/B4: 7.85439
• Sterimol/L: 14.0881

Surface and Volume Properties

• Accessible surface: 628.331
• Positive charged surface: 425.005
• Negative charged surface: 203.326
• Volume: 375.375
• Hydrophobic surface: 327.365
• Hydrophilic surface: 300.966

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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: 1