NCID-ZINC05662958

MMsINC code: MMs02483931

• Type: Ionized
• Formula: C₃₁H₃₆NO₁₁+
• SMILES: O1C(C)C(O)C([NH+]2CCOCC2)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H35NO11/c1-14-26(34)18(32-7-9-41-10-8-32)11-21(42-14)43-20-13-31(39,15(2)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-5-4-6-19(40-3)22(16)29(25)37/h4-6,14,18,20-21,26,34,36,38-39H,7-13H2,1-3H3/p+1/t14-,18+,20-,21-,26-,31-/m0/s1

Potential Energy
Epot(MMFF94)=147.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 598.625 g/mol
• logS: -4.51312
• SlogP: 0.08077
• Reactive groups: 0

Topological Properties

• Globularity: 0.097443
• Sterimol/B1: 2.17278
• Sterimol/B2: 6.14734
• Sterimol/B3: 7.0152
• Sterimol/B4: 8.8524
• Sterimol/L: 19.0769

Surface and Volume Properties

• Accessible surface: 836.421
• Positive charged surface: 612.191
• Negative charged surface: 224.229
• Volume: 534
• Hydrophobic surface: 592.643
• Hydrophilic surface: 243.778

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 6

Drug- and Lead-like Properties

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