CHEMSTAR-ZINC04119610

MMsINC code: MMs01106582

• Type: Neutral
• Formula: C₄₀H₅₁ClN₂O₇
• SMILES: Clc1ccc(NC(=O)CCCOc2ccc(cc2C(CC)(C)C)C(CC)(C)C)cc1NC(=O)C(Oc1ccc(cc1)C(O)=O)C(=O)C(C)(C)C
• InChI: InChI=1/C40H51ClN2O7/c1-10-39(6,7)26-16-21-32(29(23-26)40(8,9)11-2)49-22-12-13-33(44)42-27-17-20-30(41)31(24-27)43-36(46)34(35(45)38(3,4)5)50-28-18-14-25(15-19-28)37(47)48/h14-21,23-24,34H,10-13,22H2,1-9H3,(H,42,44)(H,43,46)(H,47,48)/t34-/m0/s1

Potential Energy
Epot(MMFF94)=238.702 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 707.308 g/mol
• logS: -11.9661
• SlogP: 9.2124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0426819
• Sterimol/B1: 2.80053
• Sterimol/B2: 4.23744
• Sterimol/B3: 5.31189
• Sterimol/B4: 11.3145
• Sterimol/L: 27.6587

Surface and Volume Properties

• Accessible surface: 1100.8
• Positive charged surface: 676.77
• Negative charged surface: 424.031
• Volume: 687
• Hydrophobic surface: 769.277
• Hydrophilic surface: 331.523

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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