FDA-ZINC08101163

MMsINC code: MMs01727708

• Type: Neutral
• Formula: C₂₃H₄₅N₅O₁₄
• SMILES: O1C(CN)C(O)C(O)C(N)C1OC1C(O)C(OC1CO)OC1C(OC2OC(CO)C(O)C(O)C2N)C(N)CC(N)C1O
• InChI: InChI=1/C23H45N5O14/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22/h5-23,29-36H,1-4,24-28H2/t5-,6+,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17+,18+,19+,20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=261.141 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 615.634 g/mol
• logS: 2.27782
• SlogP: -8.8617
• Reactive groups: 0

Topological Properties

• Globularity: 0.137594
• Sterimol/B1: 3.82587
• Sterimol/B2: 4.69399
• Sterimol/B3: 5.7463
• Sterimol/B4: 8.98288
• Sterimol/L: 17.4468

Surface and Volume Properties

• Accessible surface: 877.738
• Positive charged surface: 742.139
• Negative charged surface: 135.599
• Volume: 530.25
• Hydrophobic surface: 351.071
• Hydrophilic surface: 526.667

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 19
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 19

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0