NCID-ZINC04900738

MMsINC code: MMs02415186

• Type: Neutral
• Formula: C₂₅H₃₂O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C2(OC2C3)CC(OC(=O)C)CC1)C=O
• InChI: InChI=1/C25H32O7/c1-14(27)31-16-3-7-23(13-26)18-4-6-22(2)17(15-9-21(28)30-12-15)5-8-24(22,29)19(18)10-20-25(23,11-16)32-20/h9,13,16-20,29H,3-8,10-12H2,1-2H3/t16-,17+,18-,19-,20-,22-,23+,24+,25-/m1/s1

Potential Energy
Epot(MMFF94)=172.305 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.524 g/mol
• logS: -3.54123
• SlogP: 2.4854
• Reactive groups: 1

Topological Properties

• Globularity: 0.176052
• Sterimol/B1: 3.82719
• Sterimol/B2: 4.51328
• Sterimol/B3: 4.83215
• Sterimol/B4: 6.87784
• Sterimol/L: 16.0193

Surface and Volume Properties

• Accessible surface: 618.801
• Positive charged surface: 397.716
• Negative charged surface: 221.084
• Volume: 404.625
• Hydrophobic surface: 405.012
• Hydrophilic surface: 213.789

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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