PUBCHEM-ZINC04097520

MMsINC code: MMs03090460

• Type: Neutral
• Formula: C₁₄H₂₀N₂O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1(C#N)C(OC)=CC(=O)N(C)C1O
• InChI: InChI=1/C14H20N2O9/c1-16-8(18)3-7(23-2)14(5-15,13(16)22)25-12-11(21)10(20)9(19)6(4-17)24-12/h3,6,9-13,17,19-22H,4H2,1-2H3/t6-,9-,10+,11-,12+,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=116.308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.319 g/mol
• logS: 0.04156
• SlogP: -3.61402
• Reactive groups: 0

Topological Properties

• Globularity: 0.17582
• Sterimol/B1: 2.59476
• Sterimol/B2: 3.63901
• Sterimol/B3: 6.69031
• Sterimol/B4: 6.87363
• Sterimol/L: 13.4716

Surface and Volume Properties

• Accessible surface: 537.857
• Positive charged surface: 390.168
• Negative charged surface: 147.689
• Volume: 299.5
• Hydrophobic surface: 255.464
• Hydrophilic surface: 282.393

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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