PUBCHEM-ZINC06440644

MMsINC code: MMs03731206

• Type: Neutral
• Formula: C₂₃H₃₆O₆
• SMILES: O(C(=O)C(CC)C)C1C2C(C=CC(C)C2CCC(O)CC(O)CC(O)=O)=CCC1
• InChI: InChI=1/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15+,17-,18-,19+,20+,22+/m0/s1

Potential Energy
Epot(MMFF94)=117.571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.535 g/mol
• logS: -2.94882
• SlogP: 3.4696
• Reactive groups: 0

Topological Properties

• Globularity: 0.0722154
• Sterimol/B1: 2.57004
• Sterimol/B2: 2.84667
• Sterimol/B3: 4.0583
• Sterimol/B4: 11.2365
• Sterimol/L: 17.8965

Surface and Volume Properties

• Accessible surface: 673.298
• Positive charged surface: 467.179
• Negative charged surface: 206.119
• Volume: 407.875
• Hydrophobic surface: 434.08
• Hydrophilic surface: 239.218

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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