FDA-ZINC08101089

MMsINC code: MMs01727597

• Type: Ionized
• Formula: C₃₉H₇₀NO₁₄+
• SMILES: O1C(CC)C(O)(C)C(O)C(C)C(=O)C(CC(O)(C)C(OC2OC(CC([NH+](C)C)C2OC(=O)C)C)C(C)C(OC2OC(C)C(O)C(OC)(C2)C)C(C)C1=O)C
• InChI: InChI=1/C39H69NO14/c1-15-27-39(11,47)32(43)21(4)29(42)19(2)17-37(9,46)34(54-36-31(51-25(8)41)26(40(12)13)16-20(3)49-36)22(5)30(23(6)35(45)52-27)53-28-18-38(10,48-14)33(44)24(7)50-28/h19-24,26-28,30-34,36,43-44,46-47H,15-18H2,1-14H3/p+1/t19-,20+,21-,22-,23+,24+,26-,27-,28-,30+,31-,32-,33-,34-,36-,37-,38-,39-/m1/s1

Potential Energy
Epot(MMFF94)=198.566 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 776.982 g/mol
• logS: -4.15506
• SlogP: 0.9393
• Reactive groups: 0

Topological Properties

• Globularity: 0.385113
• Sterimol/B1: 2.33916
• Sterimol/B2: 6.24443
• Sterimol/B3: 9.70701
• Sterimol/B4: 10.8017
• Sterimol/L: 17.3096

Surface and Volume Properties

• Accessible surface: 980.108
• Positive charged surface: 716.122
• Negative charged surface: 263.985
• Volume: 768.625
• Hydrophobic surface: 642.34
• Hydrophilic surface: 337.768

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