CHEMDIV-ZINC04570146

MMsINC code: MMs00937983

• Type: Neutral
• Formula: C₂₄H₂₉ClN₂O₃
• SMILES: Clc1ccc(cc1)C(N(Cc1ccccc1)CC(OCC)=O)C(=O)NC1CCCC1
• InChI: InChI=1/C24H29ClN2O3/c1-2-30-22(28)17-27(16-18-8-4-3-5-9-18)23(19-12-14-20(25)15-13-19)24(29)26-21-10-6-7-11-21/h3-5,8-9,12-15,21,23H,2,6-7,10-11,16-17H2,1H3,(H,26,29)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=125.798 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.96 g/mol
• logS: -5.62239
• SlogP: 4.8671
• Reactive groups: 1

Topological Properties

• Globularity: 0.138511
• Sterimol/B1: 2.14824
• Sterimol/B2: 3.87333
• Sterimol/B3: 4.83753
• Sterimol/B4: 13.8937
• Sterimol/L: 16.28

Surface and Volume Properties

• Accessible surface: 726.126
• Positive charged surface: 444.163
• Negative charged surface: 281.964
• Volume: 419.75
• Hydrophobic surface: 662.714
• Hydrophilic surface: 63.412

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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