FDA-ZINC08101178

MMsINC code: MMs01727719

• Type: Neutral
• Formula: C₄₂H₆₉NO₁₅
• SMILES: O1C(C)C(OC2OC(C)C(OC(=O)CCC)C(OC(=O)CC)(C2)C)C(N(C)C)C(O)C1OC1C(OC)C(O)CC(OC(C\C=C\C=C\C(O)C(CC1CC=O)C)C)=O
• InChI: InChI=1/C42H69NO15/c1-11-16-32(48)55-40-27(6)53-34(23-42(40,7)58-31(47)12-2)56-37-26(5)54-41(36(50)35(37)43(8)9)57-38-28(19-20-44)21-24(3)29(45)18-15-13-14-17-25(4)52-33(49)22-30(46)39(38)51-10/h13-15,18,20,24-30,34-41,45-46,50H,11-12,16-17,19,21-23H2,1-10H3/b14-13+,18-15+/t24-,25-,26-,27-,28+,29+,30-,34+,35-,36+,37+,38+,39-,40+,41+,42+/m0/s1

Potential Energy
Epot(MMFF94)=367.356 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 828.006 g/mol
• logS: -4.84218
• SlogP: 3.1575
• Reactive groups: 1

Topological Properties

• Globularity: 0.196521
• Sterimol/B1: 4.03956
• Sterimol/B2: 5.80739
• Sterimol/B3: 7.22809
• Sterimol/B4: 12.3271
• Sterimol/L: 21.3412

Surface and Volume Properties

• Accessible surface: 1105.29
• Positive charged surface: 828.172
• Negative charged surface: 277.119
• Volume: 795.5
• Hydrophobic surface: 808.737
• Hydrophilic surface: 296.553

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 13
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 16

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0