NCID-ZINC04933945

MMsINC code: MMs02416845

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=133.199 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: 0.0904781
• Sterimol/B1: 3.77772
• Sterimol/B2: 4.31113
• Sterimol/B3: 4.36346
• Sterimol/B4: 4.89535
• Sterimol/L: 20.1542

Surface and Volume Properties

• Accessible surface: 637.64
• Positive charged surface: 407.2
• Negative charged surface: 230.44
• Volume: 407.125
• Hydrophobic surface: 430.355
• Hydrophilic surface: 207.285

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