ENAMINE-ZINC05044460

MMsINC code: MMs01578489

• Type: Neutral
• Formula: C₂₁H₂₆ClNO₄
• SMILES: Clc1ccccc1C(NC(=O)COC(=O)C12CC3(O)CC(C1)CC(C2)C3)C
• InChI: InChI=1/C21H26ClNO4/c1-13(16-4-2-3-5-17(16)22)23-18(24)11-27-19(25)20-7-14-6-15(8-20)10-21(26,9-14)12-20/h2-5,13-15,26H,6-12H2,1H3,(H,23,24)/t13-,14-,15+,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=80.0417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.895 g/mol
• logS: -4.55243
• SlogP: 3.4872
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579167
• Sterimol/B1: 2.29565
• Sterimol/B2: 2.77354
• Sterimol/B3: 5.63276
• Sterimol/B4: 5.94927
• Sterimol/L: 18.8434

Surface and Volume Properties

• Accessible surface: 640.232
• Positive charged surface: 400.401
• Negative charged surface: 239.831
• Volume: 363.625
• Hydrophobic surface: 517.018
• Hydrophilic surface: 123.214

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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