PUBCHEM-ZINC05922045

MMsINC code: MMs03444356

• Type: Ionized
• Formula: C₂₃H₃₅O₇-
• 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)/p-1/t13-,14-,16-,17-,18+,19+,20+,22+/m1/s1

Potential Energy
Epot(MMFF94)=24.2185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 423.526 g/mol
• logS: -2.49791
• SlogP: 1.1057
• Reactive groups: 0

Topological Properties

• Globularity: 0.152467
• Sterimol/B1: 2.81906
• Sterimol/B2: 3.52581
• Sterimol/B3: 7.08148
• Sterimol/B4: 7.71235
• Sterimol/L: 20.1689

Surface and Volume Properties

• Accessible surface: 712.385
• Positive charged surface: 469.277
• Negative charged surface: 243.108
• Volume: 416.625
• Hydrophobic surface: 440.511
• Hydrophilic surface: 271.874

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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