PUBCHEM-ZINC04544109

MMsINC code: MMs03131680

• Type: Ionized
• Formula: C₂₄H₂₉O₈-
• SMILES: O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2CCC3C4CCC(=O)C4(CCC3c2cc1)C
• InChI: InChI=1/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16-,18+,19-,20+,21+,23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=146.136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.488 g/mol
• logS: -4.34579
• SlogP: 0.04807
• Reactive groups: 0

Topological Properties

• Globularity: 0.0441582
• Sterimol/B1: 2.16945
• Sterimol/B2: 4.87815
• Sterimol/B3: 4.94127
• Sterimol/B4: 5.51043
• Sterimol/L: 18.8887

Surface and Volume Properties

• Accessible surface: 663.305
• Positive charged surface: 419.696
• Negative charged surface: 243.609
• Volume: 402
• Hydrophobic surface: 426.893
• Hydrophilic surface: 236.412

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1