ENAMINE-ZINC06087878

MMsINC code: MMs01656088

• Type: Neutral
• Formula: C₂₀H₂₃ClN₂O₅
• SMILES: Clc1cc(ccc1)C(=O)C(OC(=O)CN1C(=O)C2(NC1=O)CCCCC2C)C
• InChI: InChI=1/C20H23ClN2O5/c1-12-6-3-4-9-20(12)18(26)23(19(27)22-20)11-16(24)28-13(2)17(25)14-7-5-8-15(21)10-14/h5,7-8,10,12-13H,3-4,6,9,11H2,1-2H3,(H,22,27)/t12-,13+,20+/m1/s1

Potential Energy
Epot(MMFF94)=53.2933 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.866 g/mol
• logS: -5.27632
• SlogP: 2.9551
• Reactive groups: 1

Topological Properties

• Globularity: 0.0616486
• Sterimol/B1: 3.55192
• Sterimol/B2: 3.80283
• Sterimol/B3: 4.29739
• Sterimol/B4: 6.34948
• Sterimol/L: 18.3452

Surface and Volume Properties

• Accessible surface: 644.951
• Positive charged surface: 359.468
• Negative charged surface: 285.483
• Volume: 365.375
• Hydrophobic surface: 472.546
• Hydrophilic surface: 172.405

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1