SIAL-ZINC04544736

MMsINC code: MMs03921888

• Type: Neutral
• Formula: C₂₂H₃₄O₇
• SMILES: O1C2(C)C(O)(C3(C(C(O)C2OC(=O)C)C(CCC3O)(C)C)C)C(=O)CC1(C=C)C
• InChI: InChI=1/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m1/s1

Potential Energy
Epot(MMFF94)=186.599 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.507 g/mol
• logS: -3.34171
• SlogP: 1.5199
• Reactive groups: 0

Topological Properties

• Globularity: 0.24365
• Sterimol/B1: 2.25301
• Sterimol/B2: 3.80458
• Sterimol/B3: 4.64973
• Sterimol/B4: 9.66092
• Sterimol/L: 12.8097

Surface and Volume Properties

• Accessible surface: 587.227
• Positive charged surface: 382.014
• Negative charged surface: 205.213
• Volume: 387.75
• Hydrophobic surface: 373.712
• Hydrophilic surface: 213.515

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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