PUBCHEM-ZINC04134474

MMsINC code: MMs03093563

• Type: Neutral
• Formula: C₂₃H₃₆O₇
• SMILES: O(C(=O)C(CC)C)C1C2C(=CC(O)C(C)C2CCC(O)CC(O)CC(O)=O)C=CC1
• InChI: InChI=1/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16+,17+,18-,19-,20-,22-/m0/s1

Potential Energy
Epot(MMFF94)=86.7993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.534 g/mol
• logS: -2.23746
• SlogP: 2.4404
• Reactive groups: 0

Topological Properties

• Globularity: 0.132217
• Sterimol/B1: 2.32857
• Sterimol/B2: 2.81051
• Sterimol/B3: 7.16938
• Sterimol/B4: 7.64408
• Sterimol/L: 20.3849

Surface and Volume Properties

• Accessible surface: 726.249
• Positive charged surface: 511.889
• Negative charged surface: 214.36
• Volume: 420.75
• Hydrophobic surface: 429.869
• Hydrophilic surface: 296.38

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