PUBCHEM-ZINC04489429

MMsINC code: MMs03125703

• Type: Neutral
• Formula: C₂₆H₃₉ClN₂O₃
• SMILES: Clc1cc(cc(OC)c1OCC(=O)NC(C)(C)C)CNC12CC3(CC(C1)(CC(C3)C2)C)C
• InChI: InChI=1/C26H39ClN2O3/c1-23(2,3)29-21(30)13-32-22-19(27)7-17(8-20(22)31-6)12-28-26-11-18-9-24(4,15-26)14-25(5,10-18)16-26/h7-8,18,28H,9-16H2,1-6H3,(H,29,30)/t18-,24+,25-,26-

Potential Energy
Epot(MMFF94)=130.025 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.062 g/mol
• logS: -6.97155
• SlogP: 5.7471
• Reactive groups: 0

Topological Properties

• Globularity: 0.0457895
• Sterimol/B1: 2.96507
• Sterimol/B2: 2.97851
• Sterimol/B3: 5.77132
• Sterimol/B4: 7.51426
• Sterimol/L: 21.6591

Surface and Volume Properties

• Accessible surface: 782.599
• Positive charged surface: 558.313
• Negative charged surface: 224.286
• Volume: 458.375
• Hydrophobic surface: 631.943
• Hydrophilic surface: 150.656

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1
• Oprea's lead like rule: 0