NCID-ZINC05665202

MMsINC code: MMs02485672

• Type: Neutral
• Formula: C₂₂H₂₄O₈
• SMILES: O1C(CC2(C3CCCC4(OC4)C3(COC(=O)C)C(=O)C(O)=C2C)C1=O)c1ccoc1
• InChI: InChI=1/C22H24O8/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/h5,7,9,15-16,24H,3-4,6,8,10-11H2,1-2H3/t15-,16-,20+,21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=178.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.426 g/mol
• logS: -3.50593
• SlogP: 2.8828
• Reactive groups: 1

Topological Properties

• Globularity: 0.260469
• Sterimol/B1: 2.60903
• Sterimol/B2: 4.93337
• Sterimol/B3: 5.28855
• Sterimol/B4: 8.10701
• Sterimol/L: 15.8309

Surface and Volume Properties

• Accessible surface: 594.28
• Positive charged surface: 331.113
• Negative charged surface: 263.167
• Volume: 366.375
• Hydrophobic surface: 446.525
• Hydrophilic surface: 147.755

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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