PUBCHEM-ZINC04095715

MMsINC code: MMs03089514

• Type: Neutral
• Formula: C₁₂H₂₅N₃O₇
• SMILES: O1C(CO)C(O)C(O)C(N)C1OC1C(O)C(O)C(N)CC1N
• InChI: InChI=1/C12H25N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h3-12,16-20H,1-2,13-15H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=114.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.346 g/mol
• logS: 1.68262
• SlogP: -5.082
• Reactive groups: 0

Topological Properties

• Globularity: 0.146813
• Sterimol/B1: 2.82501
• Sterimol/B2: 3.72401
• Sterimol/B3: 4.34862
• Sterimol/B4: 6.43961
• Sterimol/L: 13.3291

Surface and Volume Properties

• Accessible surface: 517.317
• Positive charged surface: 413.462
• Negative charged surface: 103.854
• Volume: 283.25
• Hydrophobic surface: 174.965
• Hydrophilic surface: 342.352

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0