NCID-ZINC05371259

MMsINC code: MMs02455969

• Type: Neutral
• Formula: C₃₁H₃₃NO₁₃
• SMILES: O1C(C)C(O)C(NC(=O)C)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)COC(=O)C
• InChI: InChI=1/C31H33NO13/c1-12-26(36)17(32-13(2)33)8-21(44-12)45-19-10-31(41,20(35)11-43-14(3)34)9-16-23(19)30(40)25-24(28(16)38)27(37)15-6-5-7-18(42-4)22(15)29(25)39/h5-7,12,17,19,21,26,36,38,40-41H,8-11H2,1-4H3,(H,32,33)/t12-,17-,19-,21+,26-,31+/m1/s1

Potential Energy
Epot(MMFF94)=183.589 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 627.599 g/mol
• logS: -4.93624
• SlogP: 0.84497
• Reactive groups: 1

Topological Properties

• Globularity: 0.113832
• Sterimol/B1: 2.05789
• Sterimol/B2: 5.47235
• Sterimol/B3: 8.67798
• Sterimol/B4: 12.5569
• Sterimol/L: 19.2943

Surface and Volume Properties

• Accessible surface: 919.504
• Positive charged surface: 608.826
• Negative charged surface: 310.678
• Volume: 543.5
• Hydrophobic surface: 592.439
• Hydrophilic surface: 327.065

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 2
• Oprea's lead like rule: 0