PUBCHEM-ZINC06482098

MMsINC code: MMs03758470

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₇
• SMILES: Oc1ccc(cc1)CC(N)C(=O)NC(CNC(=O)\C=C\C(OC)=O)C(O)=O
• InChI: InChI=1/C17H21N3O7/c1-27-15(23)7-6-14(22)19-9-13(17(25)26)20-16(24)12(18)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)=70.421 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: 0.0651258
• Sterimol/B1: 2.56399
• Sterimol/B2: 3.8759
• Sterimol/B3: 3.96864
• Sterimol/B4: 10.7391
• Sterimol/L: 18.5489

Surface and Volume Properties

• Accessible surface: 669.334
• Positive charged surface: 423.822
• Negative charged surface: 245.513
• Volume: 340.375
• Hydrophobic surface: 367.914
• Hydrophilic surface: 301.42

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