MICROSOURCE-ZINC03977964

MMsINC code: MMs02188592

• Type: Neutral
• Formula: C₂₅H₃₄O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)CCC(O)=O
• InChI: InChI=1/C25H34O8/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/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18+,22+,23+,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=147.718 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.539 g/mol
• logS: -3.30516
• SlogP: 2.1973
• Reactive groups: 1

Topological Properties

• Globularity: 0.0912358
• Sterimol/B1: 2.39816
• Sterimol/B2: 3.30961
• Sterimol/B3: 5.95144
• Sterimol/B4: 7.80637
• Sterimol/L: 19.1651

Surface and Volume Properties

• Accessible surface: 683.948
• Positive charged surface: 449.586
• Negative charged surface: 234.362
• Volume: 425.75
• Hydrophobic surface: 402.838
• Hydrophilic surface: 281.11

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