NCID-ZINC04900734

MMsINC code: MMs02415182

• Type: Neutral
• Formula: C₂₅H₃₂O₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)C)CC1)=CC3)C=O
• InChI: InChI=1/C25H32O6/c1-15(27)31-18-5-9-24(14-26)17(12-18)3-4-21-20(24)6-8-23(2)19(7-10-25(21,23)29)16-11-22(28)30-13-16/h3,11,14,18-21,29H,4-10,12-13H2,1-2H3/t18-,19+,20-,21+,23+,24+,25-/m0/s1

Potential Energy
Epot(MMFF94)=128.322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.525 g/mol
• logS: -3.12546
• SlogP: 3.2742
• Reactive groups: 1

Topological Properties

• Globularity: 0.0780102
• Sterimol/B1: 3.50246
• Sterimol/B2: 3.54581
• Sterimol/B3: 4.65096
• Sterimol/B4: 4.95942
• Sterimol/L: 20.2685

Surface and Volume Properties

• Accessible surface: 629.231
• Positive charged surface: 409.607
• Negative charged surface: 219.624
• Volume: 404.5
• Hydrophobic surface: 428.03
• Hydrophilic surface: 201.201

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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