IBS-ZINC03881479

MMsINC code: MMs01871293

• Type: Neutral
• Formula: C₂₅H₃₂O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(O)=O
• InChI: InChI=1/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17+,18-,22-,23-,24-,25-/m0/s1

Potential Energy
Epot(MMFF94)=161.67 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.523 g/mol
• logS: -3.72729
• SlogP: 1.9733
• Reactive groups: 1

Topological Properties

• Globularity: 0.0965705
• Sterimol/B1: 3.48648
• Sterimol/B2: 4.37112
• Sterimol/B3: 5.34805
• Sterimol/B4: 5.92052
• Sterimol/L: 20.1626

Surface and Volume Properties

• Accessible surface: 678.696
• Positive charged surface: 442.129
• Negative charged surface: 236.566
• Volume: 417.875
• Hydrophobic surface: 377.253
• Hydrophilic surface: 301.443

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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