NCID-ZINC05765767

MMsINC code: MMs02496611

• Type: Neutral
• Formula: C₂₂H₂₆O₈
• SMILES: O1C(CC2(C3CCCC4(OC4)C3(COC(=O)C)C(=O)C(O)C2C)C1=O)c1ccoc1
• InChI: InChI=1/C22H26O8/c1-12-17(24)18(25)22(11-28-13(2)23)16(4-3-6-20(22)10-29-20)21(12)8-15(30-19(21)26)14-5-7-27-9-14/h5,7,9,12,15-17,24H,3-4,6,8,10-11H2,1-2H3/t12-,15+,16+,17-,20+,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=115.52 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.442 g/mol
• logS: -3.51008
• SlogP: 2.0478
• Reactive groups: 1

Topological Properties

• Globularity: 0.327435
• Sterimol/B1: 2.52967
• Sterimol/B2: 2.94493
• Sterimol/B3: 6.79887
• Sterimol/B4: 9.59778
• Sterimol/L: 15.1294

Surface and Volume Properties

• Accessible surface: 595.262
• Positive charged surface: 332.947
• Negative charged surface: 262.315
• Volume: 373.25
• Hydrophobic surface: 437.735
• Hydrophilic surface: 157.527

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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