PUBCHEM-ZINC06506135

MMsINC code: MMs03775217

• Type: Neutral
• Formula: C₁₈H₁₈N₂O₇
• SMILES: Oc1ccc(cc1)CC(N\C=C/C=1CC(N=C(C=1)C(O)=O)C(O)=O)C(O)=O
• InChI: InChI=1/C18H18N2O7/c21-12-3-1-10(2-4-12)7-13(16(22)23)19-6-5-11-8-14(17(24)25)20-15(9-11)18(26)27/h1-6,8,13,15,19,21H,7,9H2,(H,22,23)(H,24,25)(H,26,27)/b6-5+/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=117.929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 374.349 g/mol
• logS: -2.05728
• SlogP: 0.80007
• Reactive groups: 0

Topological Properties

• Globularity: 0.179834
• Sterimol/B1: 3.48149
• Sterimol/B2: 4.41037
• Sterimol/B3: 6.49177
• Sterimol/B4: 7.59155
• Sterimol/L: 15.4389

Surface and Volume Properties

• Accessible surface: 639.667
• Positive charged surface: 368.964
• Negative charged surface: 270.703
• Volume: 327.5
• Hydrophobic surface: 279.938
• Hydrophilic surface: 359.729

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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