FDA-ZINC08101114

MMsINC code: MMs01727629

• Type: Neutral
• Formula: C₂₁H₄₃N₅O₇
• SMILES: O1C(OC2C(O)C(OC3OCC(O)(C)C(NC)C3O)C(N)CC2N)C(N)CCC1C(NC)C
• InChI: InChI=1/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3/t9-,10-,11+,12-,13-,14+,15+,16+,17-,18-,19-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=181.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.603 g/mol
• logS: 0.37085
• SlogP: -3.3275
• Reactive groups: 0

Topological Properties

• Globularity: 0.224965
• Sterimol/B1: 3.07879
• Sterimol/B2: 5.3817
• Sterimol/B3: 6.3718
• Sterimol/B4: 6.42802
• Sterimol/L: 15.5168

Surface and Volume Properties

• Accessible surface: 707.118
• Positive charged surface: 609.068
• Negative charged surface: 98.0503
• Volume: 456.25
• Hydrophobic surface: 468.822
• Hydrophilic surface: 238.296

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 13

Drug- and Lead-like Properties

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