PUBCHEM-ZINC05925382

MMsINC code: MMs03446126

• Type: Neutral
• Formula: C₂₁H₃₀O₈
• SMILES: O1C(O)=C(C(=O)CCC(C\C=C\C(O)(C(O)C(CC)C)C(O)=O)=C)C(=O)CC1C
• InChI: InChI=1/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,18,24-25,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,18+,21-/m0/s1

Potential Energy
Epot(MMFF94)=103.923 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.463 g/mol
• logS: -3.312
• SlogP: 2.2084
• Reactive groups: 1

Topological Properties

• Globularity: 0.0554124
• Sterimol/B1: 3.14487
• Sterimol/B2: 3.98641
• Sterimol/B3: 4.71323
• Sterimol/B4: 6.24968
• Sterimol/L: 20.6837

Surface and Volume Properties

• Accessible surface: 705.053
• Positive charged surface: 474.767
• Negative charged surface: 230.285
• Volume: 391.75
• Hydrophobic surface: 375.142
• Hydrophilic surface: 329.911

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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