PUBCHEM-ZINC04211507

MMsINC code: MMs03101306

• Type: Neutral
• Formula: C₂₉H₃₀ClN₃O₄
• SMILES: Clc1ccc(OCC(=O)Nc2cc(C(=O)NCC3OCCC3)c(N3CCc4c(C3)cccc4)cc2)cc1
• InChI: InChI=1/C29H30ClN3O4/c30-22-7-10-24(11-8-22)37-19-28(34)32-23-9-12-27(33-14-13-20-4-1-2-5-21(20)18-33)26(16-23)29(35)31-17-25-6-3-15-36-25/h1-2,4-5,7-12,16,25H,3,6,13-15,17-19H2,(H,31,35)(H,32,34)/t25-/m0/s1

Potential Energy
Epot(MMFF94)=199.078 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 520.029 g/mol
• logS: -6.88631
• SlogP: 5.09537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457863
• Sterimol/B1: 2.097
• Sterimol/B2: 3.98158
• Sterimol/B3: 4.32014
• Sterimol/B4: 13.329
• Sterimol/L: 23.2967

Surface and Volume Properties

• Accessible surface: 868.6
• Positive charged surface: 544.502
• Negative charged surface: 324.098
• Volume: 491
• Hydrophobic surface: 769.17
• Hydrophilic surface: 99.43

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0