IBS-ZINC06759454

MMsINC code: MMs01969697

• Type: Neutral
• Formula: C₁₉H₂₆ClN₃O₅
• SMILES: Clc1ccc(cc1)C(CC(=O)NC(C(O)=O)CO)CNC(=O)C1CCNCC1
• InChI: InChI=1/C19H26ClN3O5/c20-15-3-1-12(2-4-15)14(9-17(25)23-16(11-24)19(27)28)10-22-18(26)13-5-7-21-8-6-13/h1-4,13-14,16,21,24H,5-11H2,(H,22,26)(H,23,25)(H,27,28)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=51.8205 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.886 g/mol
• logS: -2.12492
• SlogP: 0.4912
• Reactive groups: 0

Topological Properties

• Globularity: 0.075568
• Sterimol/B1: 3.0736
• Sterimol/B2: 4.89726
• Sterimol/B3: 5.8917
• Sterimol/B4: 6.2566
• Sterimol/L: 18.7311

Surface and Volume Properties

• Accessible surface: 687.704
• Positive charged surface: 465.024
• Negative charged surface: 222.68
• Volume: 374.375
• Hydrophobic surface: 465.393
• Hydrophilic surface: 222.311

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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