NCID-ZINC05758900

MMsINC code: MMs02495040

• Type: Neutral
• Formula: C₃₀H₃₄N₂O₁₁
• SMILES: O1C(C)C(O)C(NC(=O)CCN)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H34N2O11/c1-12-25(35)16(32-19(34)7-8-31)9-20(42-12)43-18-11-30(40,13(2)33)10-15-22(18)29(39)24-23(27(15)37)26(36)14-5-4-6-17(41-3)21(14)28(24)38/h4-6,12,16,18,20,25,35,37,39-40H,7-11,31H2,1-3H3,(H,32,34)/t12-,16+,18+,20-,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=180.229 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.605 g/mol
• logS: -4.09399
• SlogP: 0.63067
• Reactive groups: 0

Topological Properties

• Globularity: 0.119769
• Sterimol/B1: 2.40006
• Sterimol/B2: 7.66979
• Sterimol/B3: 7.90422
• Sterimol/B4: 8.85719
• Sterimol/L: 20.7876

Surface and Volume Properties

• Accessible surface: 880.878
• Positive charged surface: 619.609
• Negative charged surface: 261.269
• Volume: 523.125
• Hydrophobic surface: 533.365
• Hydrophilic surface: 347.513

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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