NCID-ZINC05438140

MMsINC code: MMs02462377

• Type: Ionized
• Formula: C₃₁H₃₈NO₁₀+
• SMILES: O1C(C)C(O)C([NH+](CC)CC)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(=O)C
• InChI: InChI=1/C31H37NO10/c1-6-32(7-2)18-11-21(41-14(3)26(18)34)42-20-13-31(39,15(4)33)12-17-23(20)30(38)25-24(28(17)36)27(35)16-9-8-10-19(40-5)22(16)29(25)37/h8-10,14,18,20-21,26,34,36,38-39H,6-7,11-13H2,1-5H3/p+1/t14-,18-,20+,21+,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=122.205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.642 g/mol
• logS: -4.87606
• SlogP: 1.09037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801821
• Sterimol/B1: 3.27692
• Sterimol/B2: 3.30771
• Sterimol/B3: 5.72409
• Sterimol/B4: 12.9615
• Sterimol/L: 18.9542

Surface and Volume Properties

• Accessible surface: 867.041
• Positive charged surface: 614.99
• Negative charged surface: 252.051
• Volume: 538.375
• Hydrophobic surface: 607.947
• Hydrophilic surface: 259.094

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