PUBCHEM-ZINC04557145

MMsINC code: MMs03133785

• Type: Neutral
• Formula: C₁₀H₁₄N₂O₇
• SMILES: O1C(CO)C(O)C(O)C1N1C=C(OC)C(=O)NC1=O
• InChI: InChI=1/C10H14N2O7/c1-18-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)19-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7+,9-/m0/s1

Potential Energy
Epot(MMFF94)=71.1317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 274.229 g/mol
• logS: 0.04194
• SlogP: -2.535
• Reactive groups: 0

Topological Properties

• Globularity: 0.114835
• Sterimol/B1: 2.38181
• Sterimol/B2: 3.08293
• Sterimol/B3: 3.71448
• Sterimol/B4: 7.60063
• Sterimol/L: 12.2733

Surface and Volume Properties

• Accessible surface: 455.879
• Positive charged surface: 335.075
• Negative charged surface: 120.805
• Volume: 221.625
• Hydrophobic surface: 204.645
• Hydrophilic surface: 251.234

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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