NCID-ZINC05840012

MMsINC code: MMs02505410

• Type: Neutral
• Formula: C₂₇H₂₈BrNO₁₀
• SMILES: BrC1C(N)C(O)C(OC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C)C
• InChI: InChI=1/C27H28BrNO10/c1-9-21(31)20(29)19(28)26(38-9)39-14-8-27(36,10(2)30)7-12-16(14)25(35)18-17(23(12)33)22(32)11-5-4-6-13(37-3)15(11)24(18)34/h4-6,9,14,19-21,26,31,33,35-36H,7-8,29H2,1-3H3/t9-,14+,19+,20-,21-,26+,27+/m1/s1

Potential Energy
Epot(MMFF94)=192.656 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.422 g/mol
• logS: -4.93126
• SlogP: 1.91767
• Reactive groups: 0

Topological Properties

• Globularity: 0.0522139
• Sterimol/B1: 4.24145
• Sterimol/B2: 4.70247
• Sterimol/B3: 6.35828
• Sterimol/B4: 6.84362
• Sterimol/L: 18.7523

Surface and Volume Properties

• Accessible surface: 762.777
• Positive charged surface: 484.481
• Negative charged surface: 278.296
• Volume: 487
• Hydrophobic surface: 425.604
• Hydrophilic surface: 337.173

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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