PEPTECH-ZINC02576801

MMsINC code: MMs02616844

• Type: Neutral
• Formula: C₂₅H₂₄NO₇P
• SMILES: P(O)(O)(=O)Cc1ccc(cc1)CC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O
• InChI: InChI=1/C25H24NO7P/c27-24(28)23(13-16-9-11-17(12-10-16)15-34(30,31)32)26-25(29)33-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-23H,13-15H2,(H,26,29)(H,27,28)(H2,30,31,32)/t23-/m1/s1

Potential Energy
Epot(MMFF94)=52.0665 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.441 g/mol
• logS: -5.22189
• SlogP: 3.09487
• Reactive groups: 0

Topological Properties

• Globularity: 0.110867
• Sterimol/B1: 2.63423
• Sterimol/B2: 2.72549
• Sterimol/B3: 6.37526
• Sterimol/B4: 10.0239
• Sterimol/L: 18.8933

Surface and Volume Properties

• Accessible surface: 767.047
• Positive charged surface: 417.747
• Negative charged surface: 339.286
• Volume: 432.625
• Hydrophobic surface: 515.811
• Hydrophilic surface: 251.236

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1