FDA-ZINC08101198

MMsINC code: MMs01727752

• Type: Ionized
• Formula: C₄₁H₆₈NO₁₅+
• SMILES: O1C(C)C(C)C(OC(=O)C)C(C)C(=O)C2(OC2)CC(C)C(OC2OC(CC([NH+](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/p+1/t19-,20+,21-,22-,23-,24-,25+,26+,30-,31+,32-,33-,34-,35-,36-,37+,40+,41-/m1/s1

Potential Energy
Epot(MMFF94)=137.895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 814.987 g/mol
• logS: -5.62775
• SlogP: 2.2038
• Reactive groups: 1

Topological Properties

• Globularity: 0.358456
• Sterimol/B1: 2.71096
• Sterimol/B2: 5.91475
• Sterimol/B3: 8.09971
• Sterimol/B4: 9.50314
• Sterimol/L: 18.1015

Surface and Volume Properties

• Accessible surface: 933.813
• Positive charged surface: 642.62
• Negative charged surface: 291.193
• Volume: 799.875
• Hydrophobic surface: 667.564
• Hydrophilic surface: 266.249

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 1
• 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