PUBCHEM-ZINC05119390

MMsINC code: MMs03205354

• Type: Neutral
• Formula: C₂₂H₃₂O₆
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(O)CCC(O)CC1(O)CC3
• InChI: InChI=1/C22H32O6/c1-19-6-3-17-16(4-7-20(25)11-14(23)2-8-22(17,20)27)21(19,26)9-5-15(19)13-10-18(24)28-12-13/h10,14-17,23,25-27H,2-9,11-12H2,1H3/t14-,15+,16-,17-,19-,20+,21+,22-/m0/s1

Potential Energy
Epot(MMFF94)=135.41 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.492 g/mol
• logS: -2.45133
• SlogP: 1.444
• Reactive groups: 0

Topological Properties

• Globularity: 0.192832
• Sterimol/B1: 2.80065
• Sterimol/B2: 3.41871
• Sterimol/B3: 5.84203
• Sterimol/B4: 7.37325
• Sterimol/L: 14.2784

Surface and Volume Properties

• Accessible surface: 556.158
• Positive charged surface: 394.204
• Negative charged surface: 161.954
• Volume: 366.25
• Hydrophobic surface: 340.713
• Hydrophilic surface: 215.445

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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