PUBCHEM-ZINC03915122

MMsINC code: MMs03084564

• Type: Neutral
• Formula: C₂₄H₃₂O₅
• SMILES: O(C(=O)CC)C1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)C
• InChI: InChI=1/C24H32O5/c1-5-20(28)29-24(14(2)25)11-9-18-17-7-6-15-12-16(26)8-10-22(15,3)21(17)19(27)13-23(18,24)4/h8,10,12,17-19,21,27H,5-7,9,11,13H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=164.843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.515 g/mol
• logS: -4.38664
• SlogP: 3.5461
• Reactive groups: 1

Topological Properties

• Globularity: 0.180374
• Sterimol/B1: 2.81782
• Sterimol/B2: 2.97234
• Sterimol/B3: 6.04535
• Sterimol/B4: 6.08866
• Sterimol/L: 16.7558

Surface and Volume Properties

• Accessible surface: 606.593
• Positive charged surface: 398.002
• Negative charged surface: 208.591
• Volume: 386.625
• Hydrophobic surface: 449.518
• Hydrophilic surface: 157.075

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