PUBCHEM-ZINC05426401

MMsINC code: MMs03267052

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

Potential Energy
Epot(MMFF94)=106.658 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: 0.160782
• Sterimol/B1: 2.77424
• Sterimol/B2: 3.87359
• Sterimol/B3: 4.27686
• Sterimol/B4: 6.2826
• Sterimol/L: 13.5395

Surface and Volume Properties

• Accessible surface: 514.733
• Positive charged surface: 412.479
• Negative charged surface: 102.253
• Volume: 280.375
• Hydrophobic surface: 174.403
• Hydrophilic surface: 340.33

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