PUBCHEM-ZINC06073888

MMsINC code: MMs03526604

• Type: Neutral
• Formula: C₂₆H₃₅NO₁₄
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1cc(ccc1OC)C(=O)N(CCO)CCO
• InChI: InChI=1/C26H35NO14/c1-14(30)36-13-21-22(37-15(2)31)23(38-16(3)32)24(39-17(4)33)26(41-21)40-20-12-18(6-7-19(20)35-5)25(34)27(8-10-28)9-11-29/h6-7,12,21-24,26,28-29H,8-11,13H2,1-5H3/t21-,22+,23+,24+,26-/m1/s1

Potential Energy
Epot(MMFF94)=187.557 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 585.559 g/mol
• logS: -2.95503
• SlogP: -0.4161
• Reactive groups: 0

Topological Properties

• Globularity: 0.147973
• Sterimol/B1: 2.34877
• Sterimol/B2: 4.07372
• Sterimol/B3: 6.09173
• Sterimol/B4: 11.4293
• Sterimol/L: 18.4435

Surface and Volume Properties

• Accessible surface: 820.415
• Positive charged surface: 577.592
• Negative charged surface: 242.822
• Volume: 512.75
• Hydrophobic surface: 594.788
• Hydrophilic surface: 225.627

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0