PUBCHEM-ZINC05763824

MMsINC code: MMs03377185

• Type: Neutral
• Formula: C₁₄H₂₇N₃O₆
• SMILES: O1C2C(OC3OC(CC(N)C13O)C)C(O)C(NC)C(O)C2NC
• InChI: InChI=1/C14H27N3O6/c1-5-4-6(15)14(20)13(21-5)22-12-10(19)7(16-2)9(18)8(17-3)11(12)23-14/h5-13,16-20H,4,15H2,1-3H3/t5-,6+,7-,8+,9+,10-,11+,12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=165.311 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 333.385 g/mol
• logS: 0.45173
• SlogP: -3.1674
• Reactive groups: 0

Topological Properties

• Globularity: 0.145964
• Sterimol/B1: 3.39832
• Sterimol/B2: 4.18252
• Sterimol/B3: 4.28963
• Sterimol/B4: 6.91342
• Sterimol/L: 13.3126

Surface and Volume Properties

• Accessible surface: 530.303
• Positive charged surface: 453.031
• Negative charged surface: 77.2729
• Volume: 302.375
• Hydrophobic surface: 330.258
• Hydrophilic surface: 200.045

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• 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