IBS-ZINC04137408

MMsINC code: MMs01881546

• Type: Neutral
• Formula: C₂₂H₂₃ClN₂O₄
• SMILES: Clc1cc(ccc1)C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
• InChI: InChI=1/C22H23ClN2O4/c1-24(2)10-11-25-19(14-6-4-8-16(23)12-14)18(21(27)22(25)28)20(26)15-7-5-9-17(13-15)29-3/h4-9,12-13,19,27H,10-11H2,1-3H3/t19-/m1/s1

Potential Energy
Epot(MMFF94)=99.6439 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.889 g/mol
• logS: -4.54516
• SlogP: 3.584
• Reactive groups: 1

Topological Properties

• Globularity: 0.109807
• Sterimol/B1: 2.90252
• Sterimol/B2: 5.37195
• Sterimol/B3: 5.52418
• Sterimol/B4: 5.56397
• Sterimol/L: 18.0027

Surface and Volume Properties

• Accessible surface: 661.987
• Positive charged surface: 422.366
• Negative charged surface: 239.621
• Volume: 386.875
• Hydrophobic surface: 543.733
• Hydrophilic surface: 118.254

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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