PUBCHEM-ZINC06031519

MMsINC code: MMs03504086

• Type: Neutral
• Formula: C₂₄H₃₄O₆
• SMILES: O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(C(=O)C)C)C)C=CC1C
• InChI: InChI=1/C24H34O6/c1-13-9-17-6-5-14(2)20(8-7-19-11-18(26)12-22(27)29-19)23(17)21(10-13)30-24(28)15(3)16(4)25/h5-6,9,13-15,18-21,23,26H,7-8,10-12H2,1-4H3/t13-,14+,15-,18-,19+,20+,21+,23-/m0/s1

Potential Energy
Epot(MMFF94)=150.8 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.53 g/mol
• logS: -3.72403
• SlogP: 3.3745
• Reactive groups: 0

Topological Properties

• Globularity: 0.0999411
• Sterimol/B1: 2.09229
• Sterimol/B2: 3.74042
• Sterimol/B3: 5.76929
• Sterimol/B4: 9.1066
• Sterimol/L: 18.3787

Surface and Volume Properties

• Accessible surface: 681.896
• Positive charged surface: 451.721
• Negative charged surface: 230.175
• Volume: 408.125
• Hydrophobic surface: 451.573
• Hydrophilic surface: 230.323

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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