IBS-ZINC06756051

MMsINC code: MMs01968002

• Type: Neutral
• Formula: C₂₀H₂₉ClN₂O₅
• SMILES: Clc1ccc(cc1)C(CC(O)=O)CNC(=O)C(NC(OC(C)(C)C)=O)C(C)C
• InChI: InChI=1/C20H29ClN2O5/c1-12(2)17(23-19(27)28-20(3,4)5)18(26)22-11-14(10-16(24)25)13-6-8-15(21)9-7-13/h6-9,12,14,17H,10-11H2,1-5H3,(H,22,26)(H,23,27)(H,24,25)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=65.3422 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.914 g/mol
• logS: -4.04086
• SlogP: 3.5638
• Reactive groups: 0

Topological Properties

• Globularity: 0.0893242
• Sterimol/B1: 3.11722
• Sterimol/B2: 3.45768
• Sterimol/B3: 6.1891
• Sterimol/B4: 6.44222
• Sterimol/L: 20.2265

Surface and Volume Properties

• Accessible surface: 701.563
• Positive charged surface: 420.982
• Negative charged surface: 280.58
• Volume: 390.625
• Hydrophobic surface: 470.588
• Hydrophilic surface: 230.975

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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