CHEMBRIDGE-ZINC02949117

MMsINC code: MMs00743088

• Type: Ionized
• Formula: C₂₅H₂₀ClN₂O₄-
• SMILES: Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(Cc1ccccc1)C(=O)[O-]
• InChI: InChI=1/C25H21ClN2O4/c26-20-13-11-18(12-14-20)15-21(27-23(29)19-9-5-2-6-10-19)24(30)28-22(25(31)32)16-17-7-3-1-4-8-17/h1-15,22H,16H2,(H,27,29)(H,28,30)(H,31,32)/p-1/b21-15-/t22-/m0/s1

Potential Energy
Epot(MMFF94)=106.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 447.898 g/mol
• logS: -6.8628
• SlogP: 2.58827
• Reactive groups: 0

Topological Properties

• Globularity: 0.107107
• Sterimol/B1: 3.89341
• Sterimol/B2: 4.82333
• Sterimol/B3: 4.93461
• Sterimol/B4: 8.63965
• Sterimol/L: 16.6777

Surface and Volume Properties

• Accessible surface: 721.162
• Positive charged surface: 341.714
• Negative charged surface: 379.448
• Volume: 417.875
• Hydrophobic surface: 593.865
• Hydrophilic surface: 127.297

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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