NCID-ZINC05179501

MMsINC code: MMs02445922

• Type: Neutral
• Formula: C₂₆H₃₂ClN₃O₅
• SMILES: ClCC(=O)C(NC(=O)C(NC(=O)CNC(OCc1ccccc1)=O)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C26H32ClN3O5/c1-18(2)13-22(25(33)30-21(23(31)15-27)14-19-9-5-3-6-10-19)29-24(32)16-28-26(34)35-17-20-11-7-4-8-12-20/h3-12,18,21-22H,13-17H2,1-2H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22-/m1/s1

Potential Energy
Epot(MMFF94)=99.8741 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 502.011 g/mol
• logS: -6.43839
• SlogP: 3.24547
• Reactive groups: 1

Topological Properties

• Globularity: 0.0823478
• Sterimol/B1: 2.03117
• Sterimol/B2: 3.11233
• Sterimol/B3: 6.59642
• Sterimol/B4: 10.8471
• Sterimol/L: 21.8908

Surface and Volume Properties

• Accessible surface: 845.819
• Positive charged surface: 489.48
• Negative charged surface: 356.339
• Volume: 480.375
• Hydrophobic surface: 598.906
• Hydrophilic surface: 246.913

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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