PUBCHEM-ZINC02948515

MMsINC code: MMs02964827

• Type: Ionized
• Formula: C₂₂H₂₂ClN₂O₄-
• SMILES: Clc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(CC(C)C)C(=O)[O-]
• InChI: InChI=1/C22H23ClN2O4/c1-14(2)12-19(22(28)29)25-21(27)18(13-15-8-10-17(23)11-9-15)24-20(26)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)/p-1/b18-13-/t19-/m0/s1

Potential Energy
Epot(MMFF94)=87.9579 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.881 g/mol
• logS: -6.59285
• SlogP: 2.3917
• Reactive groups: 0

Topological Properties

• Globularity: 0.102316
• Sterimol/B1: 3.60974
• Sterimol/B2: 4.0659
• Sterimol/B3: 5.56479
• Sterimol/B4: 7.0458
• Sterimol/L: 16.3955

Surface and Volume Properties

• Accessible surface: 695.953
• Positive charged surface: 358.122
• Negative charged surface: 337.831
• Volume: 389.125
• Hydrophobic surface: 537.912
• Hydrophilic surface: 158.041

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