MICROSOURCE-ZINC03978250

MMsINC code: MMs02188898

• Type: Neutral
• Formula: C₂₅H₃₄O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)CC3)C=O
• InChI: InChI=1/C25H34O7/c1-15(27)32-17-3-8-23(14-26)19-4-7-22(2)18(16-11-21(28)31-13-16)6-10-25(22,30)20(19)5-9-24(23,29)12-17/h11,14,17-20,29-30H,3-10,12-13H2,1-2H3/t17-,18+,19-,20-,22-,23+,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=176.499 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.54 g/mol
• logS: -3.24898
• SlogP: 2.469
• Reactive groups: 1

Topological Properties

• Globularity: 0.248152
• Sterimol/B1: 3.71402
• Sterimol/B2: 4.13685
• Sterimol/B3: 4.42441
• Sterimol/B4: 8.18184
• Sterimol/L: 14.8502

Surface and Volume Properties

• Accessible surface: 599.039
• Positive charged surface: 403.966
• Negative charged surface: 195.073
• Volume: 407.125
• Hydrophobic surface: 373.987
• Hydrophilic surface: 225.052

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1