NCID-ZINC04995804

MMsINC code: MMs02426288

• Type: Neutral
• Formula: C₂₂H₂₇ClO₈
• SMILES: ClCC1(O)C2C(O)(C3OC(=O)C(C3C(OC(=O)\C(=C/C)\C)C1)=C)C(=CC2OC(=O)C)C
• InChI: InChI=1/C22H27ClO8/c1-6-10(2)19(25)30-15-8-21(27,9-23)17-14(29-13(5)24)7-11(3)22(17,28)18-16(15)12(4)20(26)31-18/h6-7,14-18,27-28H,4,8-9H2,1-3,5H3/b10-6-/t14-,15-,16-,17+,18+,21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=129.19 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.903 g/mol
• logS: -3.53588
• SlogP: 1.5747
• Reactive groups: 1

Topological Properties

• Globularity: 0.255279
• Sterimol/B1: 4.10692
• Sterimol/B2: 5.10942
• Sterimol/B3: 5.86576
• Sterimol/B4: 6.35037
• Sterimol/L: 14.8758

Surface and Volume Properties

• Accessible surface: 636.932
• Positive charged surface: 351.911
• Negative charged surface: 285.021
• Volume: 404.875
• Hydrophobic surface: 417.968
• Hydrophilic surface: 218.964

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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