PUBCHEM-ZINC05651380

MMsINC code: MMs03337621

• Type: Neutral
• Formula: C₂₃H₃₆O₇
• SMILES: O(C(=O)C(CC)C)C1C2C(=CC(O)C1)C=CC(C)C2CCC(O)CC(O)CC(O)=O
• InChI: InChI=1/C23H36O7/c1-4-13(2)23(29)30-20-11-17(25)9-15-6-5-14(3)19(22(15)20)8-7-16(24)10-18(26)12-21(27)28/h5-6,9,13-14,16-20,22,24-26H,4,7-8,10-12H2,1-3H3,(H,27,28)/t13-,14-,16+,17-,18+,19+,20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=70.8596 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.534 g/mol
• logS: -2.86436
• SlogP: 2.4404
• Reactive groups: 0

Topological Properties

• Globularity: 0.20128
• Sterimol/B1: 2.14136
• Sterimol/B2: 4.62055
• Sterimol/B3: 6.43656
• Sterimol/B4: 11.6951
• Sterimol/L: 17.1266

Surface and Volume Properties

• Accessible surface: 711.166
• Positive charged surface: 487.854
• Negative charged surface: 223.312
• Volume: 418.5
• Hydrophobic surface: 413.528
• Hydrophilic surface: 297.638

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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