FDA-ZINC08101097

MMsINC code: MMs01727607

• Type: Ionized
• Formula: C₄₀H₇₂NO₁₄+
• SMILES: O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC([NH+](C)C)C2OC(=O)CC)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C
• InChI: InChI=1/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/p+1/t20-,21+,22-,23-,24+,25+,26-,27-,29-,31+,32-,33-,34-,35-,37-,38-,39-,40-/m1/s1

Potential Energy
Epot(MMFF94)=196.587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 791.009 g/mol
• logS: -4.35683
• SlogP: 1.3294
• Reactive groups: 1

Topological Properties

• Globularity: 0.384116
• Sterimol/B1: 2.33891
• Sterimol/B2: 6.82533
• Sterimol/B3: 9.38286
• Sterimol/B4: 10.8995
• Sterimol/L: 17.0675

Surface and Volume Properties

• Accessible surface: 986.724
• Positive charged surface: 727.866
• Negative charged surface: 258.858
• Volume: 782
• Hydrophobic surface: 645.856
• Hydrophilic surface: 340.868

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• 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