PUBCHEM-ZINC03875405

MMsINC code: MMs03082995

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=168.811 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: 0.117043
• Sterimol/B1: 2.93292
• Sterimol/B2: 4.25121
• Sterimol/B3: 4.59118
• Sterimol/B4: 6.18301
• Sterimol/L: 19.3008

Surface and Volume Properties

• Accessible surface: 634.414
• Positive charged surface: 421.992
• Negative charged surface: 212.422
• Volume: 410.5
• Hydrophobic surface: 416.042
• Hydrophilic surface: 218.372

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