NCID-ZINC05412427

MMsINC code: MMs02460607

• Type: Neutral
• Formula: C₃₁H₄₁N₃O₉
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(NCCN(C)C)C
• InChI: InChI=1/C31H41N3O9/c1-14-26(35)18(32)11-21(42-14)43-20-13-31(40,15(2)33-9-10-34(3)4)12-17-23(20)30(39)25-24(28(17)37)27(36)16-7-6-8-19(41-5)22(16)29(25)38/h6-8,14-15,18,20-21,26,33,35,37,39-40H,9-13,32H2,1-5H3/t14-,15-,18-,20-,21+,26+,31+/m1/s1

Potential Energy
Epot(MMFF94)=179.785 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 599.681 g/mol
• logS: -3.69283
• SlogP: 1.07507
• Reactive groups: 0

Topological Properties

• Globularity: 0.0513783
• Sterimol/B1: 2.23244
• Sterimol/B2: 3.85624
• Sterimol/B3: 6.70459
• Sterimol/B4: 13.4458
• Sterimol/L: 21.1762

Surface and Volume Properties

• Accessible surface: 910.753
• Positive charged surface: 714.576
• Negative charged surface: 196.178
• Volume: 553.5
• Hydrophobic surface: 630.916
• Hydrophilic surface: 279.837

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0