NCID-ZINC05371814

MMsINC code: MMs02456214

• Type: Ionized
• Formula: C₂₉H₃₆NO₁₀+
• SMILES: O1C(C)C(O)C([NH+](C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)C
• InChI: InChI=1/C29H35NO10/c1-12-24(32)16(30(3)4)9-19(39-12)40-18-11-29(37,13(2)31)10-15-21(18)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-5)20(14)27(23)35/h6-8,12-13,16,18-19,24,31-32,34,36-37H,9-11H2,1-5H3/p+1/t12-,13+,16-,18+,19+,24-,29+/m1/s1

Potential Energy
Epot(MMFF94)=119.194 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.604 g/mol
• logS: -4.0076
• SlogP: 0.10197
• Reactive groups: 0

Topological Properties

• Globularity: 0.108274
• Sterimol/B1: 2.28082
• Sterimol/B2: 6.47616
• Sterimol/B3: 6.9034
• Sterimol/B4: 8.31885
• Sterimol/L: 17.9829

Surface and Volume Properties

• Accessible surface: 814.418
• Positive charged surface: 612.55
• Negative charged surface: 201.868
• Volume: 507
• Hydrophobic surface: 541.102
• Hydrophilic surface: 273.316

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 7

Drug- and Lead-like Properties

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