NCID-ZINC05706523

MMsINC code: MMs02487218

• Type: Ionized
• Formula: C₃₂H₃₈NO₁₂+
• SMILES: O1C(C)C(OC2OCCCC2)C([NH3+])CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)CO
• InChI: InChI=1/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/p+1/t14-,17+,19-,21+,22-,31+,32-/m0/s1

Potential Energy
Epot(MMFF94)=112.341 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 628.651 g/mol
• logS: -4.92791
• SlogP: 0.93087
• Reactive groups: 1

Topological Properties

• Globularity: 0.051699
• Sterimol/B1: 2.41997
• Sterimol/B2: 5.76029
• Sterimol/B3: 7.04268
• Sterimol/B4: 8.38768
• Sterimol/L: 22.3008

Surface and Volume Properties

• Accessible surface: 885.082
• Positive charged surface: 657.943
• Negative charged surface: 227.139
• Volume: 557.75
• Hydrophobic surface: 597.26
• Hydrophilic surface: 287.822

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• 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: 2
• Oprea's lead like rule: 0