PUBCHEM-ZINC05221636

MMsINC code: MMs03225053

• Type: Neutral
• Formula: C₂₄H₃₁NO₁₃
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1Oc1ccc(cc1OC)C(=O)NCCO
• InChI: InChI=1/C24H31NO13/c1-12(27)33-11-19-20(34-13(2)28)21(35-14(3)29)22(36-15(4)30)24(38-19)37-17-7-6-16(10-18(17)32-5)23(31)25-8-9-26/h6-7,10,19-22,24,26H,8-9,11H2,1-5H3,(H,25,31)/t19-,20-,21-,22-,24+/m0/s1

Potential Energy
Epot(MMFF94)=125.932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 541.506 g/mol
• logS: -3.26356
• SlogP: -0.1208
• Reactive groups: 0

Topological Properties

• Globularity: 0.20954
• Sterimol/B1: 2.50525
• Sterimol/B2: 5.4361
• Sterimol/B3: 5.53554
• Sterimol/B4: 10.8521
• Sterimol/L: 17.3894

Surface and Volume Properties

• Accessible surface: 825.317
• Positive charged surface: 562.012
• Negative charged surface: 263.305
• Volume: 473.625
• Hydrophobic surface: 593.92
• Hydrophilic surface: 231.397

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• 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