PUBCHEM-ZINC05117063

MMsINC code: MMs03204680

• Type: Neutral
• Formula: C₁₃H₁₄N₂O₇
• SMILES: O=C1NC(=CC=C1C1CNC(C(O)=O)C1CC(O)=O)C(O)=O
• InChI: InChI=1/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1

Potential Energy
Epot(MMFF94)=83.9932 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 310.262 g/mol
• logS: -0.61676
• SlogP: -1.2254
• Reactive groups: 0

Topological Properties

• Globularity: 0.170956
• Sterimol/B1: 2.51142
• Sterimol/B2: 4.07107
• Sterimol/B3: 4.94525
• Sterimol/B4: 5.06268
• Sterimol/L: 13.9469

Surface and Volume Properties

• Accessible surface: 468.379
• Positive charged surface: 292.668
• Negative charged surface: 175.711
• Volume: 250.5
• Hydrophobic surface: 146.95
• Hydrophilic surface: 321.429

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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