SIAL-ZINC04556948

MMsINC code: MMs03922850

• Type: Neutral
• Formula: C₂₄H₃₂O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(O)CC12C)C(=O)COC(=O)C
• InChI: InChI=1/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=180.077 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.514 g/mol
• logS: -4.49019
• SlogP: 2.3744
• Reactive groups: 1

Topological Properties

• Globularity: 0.0906913
• Sterimol/B1: 3.01043
• Sterimol/B2: 3.16704
• Sterimol/B3: 4.64357
• Sterimol/B4: 7.26063
• Sterimol/L: 18.0425

Surface and Volume Properties

• Accessible surface: 627.837
• Positive charged surface: 403.5
• Negative charged surface: 224.338
• Volume: 393.875
• Hydrophobic surface: 412.672
• Hydrophilic surface: 215.165

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