NCID-ZINC04983493

MMsINC code: MMs02423781

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₇
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)CO)CC(C)C)C(=O)N
• InChI: InChI=1/C26H34N4O7/c1-16(2)12-21(24(34)28-20(23(27)33)13-17-8-10-19(32)11-9-17)29-25(35)22(14-31)30-26(36)37-15-18-6-4-3-5-7-18/h3-11,16,20-22,31-32H,12-15H2,1-2H3,(H2,27,33)(H,28,34)(H,29,35)(H,30,36)/t20-,21+,22+/m0/s1

Potential Energy
Epot(MMFF94)=113.32 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.579 g/mol
• logS: -5.05583
• SlogP: 0.98937
• Reactive groups: 0

Topological Properties

• Globularity: 0.054038
• Sterimol/B1: 2.01771
• Sterimol/B2: 3.8966
• Sterimol/B3: 6.51379
• Sterimol/B4: 7.8528
• Sterimol/L: 21.8459

Surface and Volume Properties

• Accessible surface: 852.365
• Positive charged surface: 548.078
• Negative charged surface: 304.287
• Volume: 488.375
• Hydrophobic surface: 521.981
• Hydrophilic surface: 330.384

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0