NCID-ZINC04684204

MMsINC code: MMs02393349

• Type: Neutral
• Formula: C₂₅H₃₂O₈
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(=O)CC12C)C(=O)COC(=O)CCC(O)=O
• InChI: InChI=1/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-17,22,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16-,17+,22-,23-,24-,25-/m1/s1

Potential Energy
Epot(MMFF94)=132.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 460.523 g/mol
• logS: -3.19935
• SlogP: 2.4055
• Reactive groups: 1

Topological Properties

• Globularity: 0.0793936
• Sterimol/B1: 3.16958
• Sterimol/B2: 5.05035
• Sterimol/B3: 5.48519
• Sterimol/B4: 5.70553
• Sterimol/L: 20.0991

Surface and Volume Properties

• Accessible surface: 683.1
• Positive charged surface: 434.145
• Negative charged surface: 248.955
• Volume: 420.75
• Hydrophobic surface: 405.63
• Hydrophilic surface: 277.47

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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