PUBCHEM-ZINC06022595

MMsINC code: MMs03497891

• Type: Neutral
• Formula: C₂₃H₃₂O₆
• SMILES: OC1(CCC2C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(O)COC(=O)C
• InChI: InChI=1/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-20,26-28H,4-5,7,9,11-12H2,1-3H3/t16-,17+,18+,19-,20+,21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=179.253 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.503 g/mol
• logS: -3.44108
• SlogP: 1.9202
• Reactive groups: 1

Topological Properties

• Globularity: 0.12156
• Sterimol/B1: 2.79421
• Sterimol/B2: 3.49384
• Sterimol/B3: 5.50561
• Sterimol/B4: 5.81462
• Sterimol/L: 18.9106

Surface and Volume Properties

• Accessible surface: 614.931
• Positive charged surface: 399.844
• Negative charged surface: 215.086
• Volume: 382.25
• Hydrophobic surface: 401.003
• Hydrophilic surface: 213.928

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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