FDA-ZINC08101198

MMsINC code: MMs01727751

• Type: Neutral
• Formula: C₄₁H₆₇NO₁₅
• SMILES: O1C(C)C(C)C(OC(=O)C)C(C)C(=O)C2(OC2)CC(C)C(OC2OC(CC(N(C)C)C2OC(=O)C)C)C(C)C(OC2OC(C)C(OC(=O)C)C(OC)C2)C(C)C1=O
• InChI: InChI=1/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22-,23-,24-,25+,26+,30-,31+,32-,33-,34-,35-,36-,37+,40+,41-/m1/s1

Potential Energy
Epot(MMFF94)=2806.81 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 813.979 g/mol
• logS: -5.65214
• SlogP: 3.6209
• Reactive groups: 1

Topological Properties

• Globularity: 0.234546
• Sterimol/B1: 2.97516
• Sterimol/B2: 6.14102
• Sterimol/B3: 6.84861
• Sterimol/B4: 7.9232
• Sterimol/L: 17.3006

Surface and Volume Properties

• Accessible surface: 828.466
• Positive charged surface: 558.244
• Negative charged surface: 270.222
• Volume: 716.875
• Hydrophobic surface: 614.225
• Hydrophilic surface: 214.241

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 18

Drug- and Lead-like Properties

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