SIAL-ZINC04533746

MMsINC code: MMs03918844

• Type: Neutral
• Formula: C₂₅H₃₂O₈
• SMILES: OC1C2C(C3CCC(C(=O)COC(=O)CCC(O)=O)C3(C1)C=O)CCC1=CC(=O)CCC12C
• InChI: InChI=1/C25H32O8/c1-24-9-8-15(27)10-14(24)2-3-16-17-4-5-18(25(17,13-26)11-19(28)23(16)24)20(29)12-33-22(32)7-6-21(30)31/h10,13,16-19,23,28H,2-9,11-12H2,1H3,(H,30,31)/t16-,17-,18+,19-,23+,24-,25+/m1/s1

Potential Energy
Epot(MMFF94)=136.198 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.523 g/mol
• logS: -2.96312
• SlogP: 2.2614
• Reactive groups: 1

Topological Properties

• Globularity: 0.0562313
• Sterimol/B1: 2.19251
• Sterimol/B2: 3.90726
• Sterimol/B3: 5.30658
• Sterimol/B4: 7.11951
• Sterimol/L: 21.0041

Surface and Volume Properties

• Accessible surface: 682.887
• Positive charged surface: 451.763
• Negative charged surface: 231.124
• Volume: 417.125
• Hydrophobic surface: 420.699
• Hydrophilic surface: 262.188

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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