CHEMSTAR-ZINC04016587

MMsINC code: MMs01087596

• Type: Neutral
• Formula: C₃₁H₄₄N₄O₇
• SMILES: O(Cc1ccccc1)c1ccc(cc1)CC(NC(=O)C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)NC(C(O)C)C(=O)N
• InChI: InChI=1/C31H44N4O7/c1-19(2)16-24(34-30(40)42-31(4,5)6)28(38)33-25(29(39)35-26(20(3)36)27(32)37)17-21-12-14-23(15-13-21)41-18-22-10-8-7-9-11-22/h7-15,19-20,24-26,36H,16-18H2,1-6H3,(H2,32,37)(H,33,38)(H,34,40)(H,35,39)/t20-,24+,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=152.166 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.714 g/mol
• logS: -6.777
• SlogP: 2.84957
• Reactive groups: 0

Topological Properties

• Globularity: 0.0757101
• Sterimol/B1: 2.21437
• Sterimol/B2: 6.17266
• Sterimol/B3: 6.68759
• Sterimol/B4: 10.169
• Sterimol/L: 20.2856

Surface and Volume Properties

• Accessible surface: 929.313
• Positive charged surface: 583.074
• Negative charged surface: 346.239
• Volume: 571.875
• Hydrophobic surface: 610.56
• Hydrophilic surface: 318.753

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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