PUBCHEM-ZINC02863790

MMsINC code: MMs02945785

• Type: Neutral
• Formula: C₁₈H₂₂N₂O₇
• SMILES: O(C(C(O)=O)C)c1ccc(cc1OC)C1NC(=O)NC(=C)C1C(OCC)=O
• InChI: InChI=1/C18H22N2O7/c1-5-26-17(23)14-9(2)19-18(24)20-15(14)11-6-7-12(13(8-11)25-4)27-10(3)16(21)22/h6-8,10,14-15H,2,5H2,1,3-4H3,(H,21,22)(H2,19,20,24)/t10-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=79.3213 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.381 g/mol
• logS: -2.99852
• SlogP: 1.6895
• Reactive groups: 1

Topological Properties

• Globularity: 0.105063
• Sterimol/B1: 2.39736
• Sterimol/B2: 4.38956
• Sterimol/B3: 6.13666
• Sterimol/B4: 6.53313
• Sterimol/L: 18.1085

Surface and Volume Properties

• Accessible surface: 644.026
• Positive charged surface: 439.274
• Negative charged surface: 204.752
• Volume: 341.875
• Hydrophobic surface: 355.305
• Hydrophilic surface: 288.721

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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