NCID-ZINC05463716

MMsINC code: MMs02464548

• Type: Neutral
• Formula: C₂₄H₂₉ClO₉
• SMILES: ClCC1(O)C2(C(CCC1=O)C1(CC(OC1=O)c1ccoc1)C(CC2OC(=O)C)C)COC(=O)C
• InChI: InChI=1/C24H29ClO9/c1-13-8-20(33-15(3)27)23(12-32-14(2)26)18(4-5-19(28)24(23,30)11-25)22(13)9-17(34-21(22)29)16-6-7-31-10-16/h6-7,10,13,17-18,20,30H,4-5,8-9,11-12H2,1-3H3/t13-,17+,18+,20+,22+,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=242.234 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 496.94 g/mol
• logS: -4.39941
• SlogP: 2.8195
• Reactive groups: 1

Topological Properties

• Globularity: 0.248885
• Sterimol/B1: 3.54301
• Sterimol/B2: 3.66005
• Sterimol/B3: 5.9818
• Sterimol/B4: 9.61063
• Sterimol/L: 14.8935

Surface and Volume Properties

• Accessible surface: 649.844
• Positive charged surface: 331.316
• Negative charged surface: 318.527
• Volume: 425.75
• Hydrophobic surface: 438.142
• Hydrophilic surface: 211.702

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: 0