CHEMBRIDGE-ZINC04755686

MMsINC code: MMs00785157

• Type: Neutral
• Formula: C₁₇H₁₅BrN₂O₅
• SMILES: Brc1ccc(cc1)C(=O)N\C(=C/c1occc1)\C(=O)NC(C(O)=O)C
• InChI: InChI=1/C17H15BrN2O5/c1-10(17(23)24)19-16(22)14(9-13-3-2-8-25-13)20-15(21)11-4-6-12(18)7-5-11/h2-10H,1H3,(H,19,22)(H,20,21)(H,23,24)/b14-9+/t10-/m1/s1

Potential Energy
Epot(MMFF94)=79.1489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.22 g/mol
• logS: -5.20786
• SlogP: 2.4023
• Reactive groups: 0

Topological Properties

• Globularity: 0.0391133
• Sterimol/B1: 2.34725
• Sterimol/B2: 3.12351
• Sterimol/B3: 4.19302
• Sterimol/B4: 8.97317
• Sterimol/L: 17.0504

Surface and Volume Properties

• Accessible surface: 604.933
• Positive charged surface: 277.548
• Negative charged surface: 327.385
• Volume: 326
• Hydrophobic surface: 448.292
• Hydrophilic surface: 156.641

Pharmacophoric Properties

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