PUBCHEM-ZINC03871640

MMsINC code: MMs03080585

• Type: Neutral
• Formula: C₂₈H₂₆N₂O₁₀
• SMILES: O(C(=O)c1cc(O)c(C(=O)c2c(cccc2O)C(O)=O)c(O)c1)C1CCCNCC1NC(=O)c1ccc(O)cc1
• InChI: InChI=1/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1

Potential Energy
Epot(MMFF94)=160.571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.52 g/mol
• logS: -4.62081
• SlogP: 2.1456
• Reactive groups: 0

Topological Properties

• Globularity: 0.115093
• Sterimol/B1: 2.76772
• Sterimol/B2: 6.68558
• Sterimol/B3: 6.71281
• Sterimol/B4: 7.11395
• Sterimol/L: 17.1151

Surface and Volume Properties

• Accessible surface: 807.593
• Positive charged surface: 510.558
• Negative charged surface: 297.034
• Volume: 478.375
• Hydrophobic surface: 468.7
• Hydrophilic surface: 338.893

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0