PUBCHEM-ZINC03875402

MMsINC code: MMs03082993

• 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)=163.915 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: 0.154717
• Sterimol/B1: 3.66807
• Sterimol/B2: 3.99143
• Sterimol/B3: 4.70127
• Sterimol/B4: 6.16043
• Sterimol/L: 17.6785

Surface and Volume Properties

• Accessible surface: 624.69
• Positive charged surface: 407.676
• Negative charged surface: 217.015
• Volume: 412.75
• Hydrophobic surface: 386.459
• Hydrophilic surface: 238.231

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