IBS-ZINC04137409

MMsINC code: MMs01881554

• 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/h4-9,12-13,18-19H,10-11H2,1-3H3/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=94.2708 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.889 g/mol
• logS: -4.4435
• SlogP: 2.9572
• Reactive groups: 0

Topological Properties

• Globularity: 0.106705
• Sterimol/B1: 3.39744
• Sterimol/B2: 4.44511
• Sterimol/B3: 6.00176
• Sterimol/B4: 7.98129
• Sterimol/L: 17.4455

Surface and Volume Properties

• Accessible surface: 679.645
• Positive charged surface: 417.798
• Negative charged surface: 261.848
• Volume: 386.25
• Hydrophobic surface: 571.666
• Hydrophilic surface: 107.979

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• 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