PUBCHEM-ZINC06482107

MMsINC code: MMs03758478

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(N)CNC(=O)\C=C\C(OC)=O)C(O)=O
• InChI: InChI=1/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-12(18)16(24)20-13(17(25)26)8-10-2-4-11(21)5-3-10/h2-7,12-13,21H,8-9,18H2,1H3,(H,19,22)(H,20,24)(H,25,26)/b7-6+/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=73.0514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.369 g/mol
• logS: -2.00429
• SlogP: -1.32323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0458823
• Sterimol/B1: 2.85402
• Sterimol/B2: 5.05171
• Sterimol/B3: 5.14846
• Sterimol/B4: 7.05771
• Sterimol/L: 20.3752

Surface and Volume Properties

• Accessible surface: 666.214
• Positive charged surface: 418.748
• Negative charged surface: 247.466
• Volume: 342.5
• Hydrophobic surface: 359.412
• Hydrophilic surface: 306.802

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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