AURORAFEINCHEMIE-ZINC06254566

MMsINC code: MMs00476803

• Type: Neutral
• Formula: C₁₉H₂₄ClN₃O₅
• SMILES: Clc1cccc(NC(=O)CCC(=O)NNC(=O)C2CCCCC2C(O)=O)c1C
• InChI: InChI=1/C19H24ClN3O5/c1-11-14(20)7-4-8-15(11)21-16(24)9-10-17(25)22-23-18(26)12-5-2-3-6-13(12)19(27)28/h4,7-8,12-13H,2-3,5-6,9-10H2,1H3,(H,21,24)(H,22,25)(H,23,26)(H,27,28)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=77.4737 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 409.87 g/mol
• logS: -3.79425
• SlogP: 2.40552
• Reactive groups: 0

Topological Properties

• Globularity: 0.047288
• Sterimol/B1: 2.25952
• Sterimol/B2: 3.49058
• Sterimol/B3: 5.12533
• Sterimol/B4: 6.28223
• Sterimol/L: 20.5735

Surface and Volume Properties

• Accessible surface: 675.963
• Positive charged surface: 411.535
• Negative charged surface: 264.428
• Volume: 365.625
• Hydrophobic surface: 486.003
• Hydrophilic surface: 189.96

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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