NANOSIN-ZINC04257540

MMsINC code: MMs02205426

• Type: Neutral
• Formula: C₂₄H₂₄O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1)c1cc2OCCCOc2cc1
• InChI: InChI=1/C24H24O10/c25-10-19-21(27)22(28)23(29)24(34-19)33-13-3-4-14-17(9-13)32-11-15(20(14)26)12-2-5-16-18(8-12)31-7-1-6-30-16/h2-5,8-9,11,19,21-25,27-29H,1,6-7,10H2/t19-,21+,22+,23+,24-/m0/s1

Potential Energy
Epot(MMFF94)=173.246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 472.446 g/mol
• logS: -4.12308
• SlogP: 0.6428
• Reactive groups: 1

Topological Properties

• Globularity: 0.0198818
• Sterimol/B1: 3.00524
• Sterimol/B2: 3.45282
• Sterimol/B3: 3.91497
• Sterimol/B4: 5.61953
• Sterimol/L: 21.7847

Surface and Volume Properties

• Accessible surface: 724.871
• Positive charged surface: 506.402
• Negative charged surface: 218.469
• Volume: 407.75
• Hydrophobic surface: 508.816
• Hydrophilic surface: 216.055

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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