PUBCHEM-ZINC04544106

MMsINC code: MMs03131675

• Type: Neutral
• Formula: C₂₄H₃₀O₈
• 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)/t14-,15+,16+,18-,19+,20-,21-,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=171.311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.496 g/mol
• logS: -4.08534
• SlogP: 1.38277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0645098
• Sterimol/B1: 2.57466
• Sterimol/B2: 3.89536
• Sterimol/B3: 5.3843
• Sterimol/B4: 6.02474
• Sterimol/L: 18.597

Surface and Volume Properties

• Accessible surface: 674.417
• Positive charged surface: 455.624
• Negative charged surface: 218.793
• Volume: 402
• Hydrophobic surface: 411.415
• Hydrophilic surface: 263.002

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• Acid groups: 0
• 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