FDA-ZINC08101131

MMsINC code: MMs01727660

• Type: Neutral
• Formula: C₄₂H₆₉NO₁₅
• SMILES: O1C(C)C(OC2OC(C)C(OC(=O)CC(C)C)C(O)(C2)C)C(N(C)C)C(O)C1OC1C(OC)C(OC(=O)C)CC(OC(C\C=C\C=C\C(O)C(CC1CC=O)C)C)=O
• InChI: InChI=1/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25+,26+,27+,29+,30-,31-,34-,35+,36-,37-,38+,39-,40-,41-,42-/m1/s1

Potential Energy
Epot(MMFF94)=357.468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 828.006 g/mol
• logS: -5.15563
• SlogP: 3.0134
• Reactive groups: 1

Topological Properties

• Globularity: 0.179303
• Sterimol/B1: 2.17109
• Sterimol/B2: 4.97542
• Sterimol/B3: 8.26721
• Sterimol/B4: 11.2773
• Sterimol/L: 22.5417

Surface and Volume Properties

• Accessible surface: 1073.07
• Positive charged surface: 791.083
• Negative charged surface: 281.99
• Volume: 794.625
• Hydrophobic surface: 762.135
• Hydrophilic surface: 310.935

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