NCID-ZINC05369385

MMsINC code: MMs02455475

• Type: Neutral
• Formula: C₃₀H₃₆NO₁₀+
• SMILES: O1C(C)C(O)C([N+](C)(C)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C30H35NO10/c1-13-25(33)17(31(3,4)5)10-20(40-13)41-19-12-30(38,14(2)32)11-16-22(19)29(37)24-23(27(16)35)26(34)15-8-7-9-18(39-6)21(15)28(24)36/h7-9,13,17,19-20,25,33,38H,10-12H2,1-6H3,(H-,34,35,36,37)/p+1/t13-,17+,19+,20-,25+,30-/m0/s1

Potential Energy
Epot(MMFF94)=224.832 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.615 g/mol
• logS: -4.11565
• SlogP: 1.87187
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820639
• Sterimol/B1: 2.25008
• Sterimol/B2: 6.71829
• Sterimol/B3: 8.00698
• Sterimol/B4: 8.20506
• Sterimol/L: 18.8339

Surface and Volume Properties

• Accessible surface: 808.76
• Positive charged surface: 604.368
• Negative charged surface: 204.392
• Volume: 510.25
• Hydrophobic surface: 535.452
• Hydrophilic surface: 273.308

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 10
• 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