PUBCHEM-ZINC06525089

MMsINC code: MMs03783101

• Type: Neutral
• Formula: C₁₇H₁₈N₂O₆
• SMILES: Oc1cc(ccc1O)CCN\C=C/C=1CC(N=C(C=1)C(O)=O)C(O)=O
• InChI: InChI=1/C17H18N2O6/c20-14-2-1-10(9-15(14)21)3-5-18-6-4-11-7-12(16(22)23)19-13(8-11)17(24)25/h1-2,4,6-7,9,13,18,20-21H,3,5,8H2,(H,22,23)(H,24,25)/b6-4+/t13-/m1/s1

Potential Energy
Epot(MMFF94)=106.317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 346.339 g/mol
• logS: -1.69949
• SlogP: 1.05247
• Reactive groups: 0

Topological Properties

• Globularity: 0.0396768
• Sterimol/B1: 2.65541
• Sterimol/B2: 3.81148
• Sterimol/B3: 4.9882
• Sterimol/B4: 6.62334
• Sterimol/L: 19.8599

Surface and Volume Properties

• Accessible surface: 624.335
• Positive charged surface: 377.196
• Negative charged surface: 247.139
• Volume: 311.25
• Hydrophobic surface: 295.419
• Hydrophilic surface: 328.916

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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