NCID-ZINC05438144

MMsINC code: MMs02462380

• Type: Neutral
• Formula: C₃₁H₃₇NO₁₀
• SMILES: O1C(C)C(O)C(N(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/t14-,18-,20+,21-,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=218.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 583.634 g/mol
• logS: -4.90045
• SlogP: 2.50747
• Reactive groups: 0

Topological Properties

• Globularity: 0.122796
• Sterimol/B1: 1.969
• Sterimol/B2: 2.51291
• Sterimol/B3: 6.09936
• Sterimol/B4: 12.4054
• Sterimol/L: 17.1884

Surface and Volume Properties

• Accessible surface: 828.955
• Positive charged surface: 591.936
• Negative charged surface: 237.019
• Volume: 528.125
• Hydrophobic surface: 560.729
• Hydrophilic surface: 268.226

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 11
• 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