NCID-ZINC05370835

MMsINC code: MMs02455745

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₁₂
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)CNC(OCc2ccccc2)=O)C1OC(=O)C
• InChI: InChI=1/C24H30N2O12/c1-13(27)33-12-18-21(35-14(2)28)22(36-15(3)29)20(23(38-18)37-16(4)30)26-19(31)10-25-24(32)34-11-17-8-6-5-7-9-17/h5-9,18,20-23H,10-12H2,1-4H3,(H,25,32)(H,26,31)/t18-,20+,21-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=82.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 538.506 g/mol
• logS: -3.61473
• SlogP: 0.3785
• Reactive groups: 0

Topological Properties

• Globularity: 0.0852038
• Sterimol/B1: 2.08918
• Sterimol/B2: 3.05123
• Sterimol/B3: 6.3376
• Sterimol/B4: 12.0496
• Sterimol/L: 21.2698

Surface and Volume Properties

• Accessible surface: 891.782
• Positive charged surface: 554.512
• Negative charged surface: 337.27
• Volume: 477.75
• Hydrophobic surface: 656.464
• Hydrophilic surface: 235.318

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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