PUBCHEM-ZINC03870840

MMsINC code: MMs03079970

• Type: Neutral
• Formula: C₂₃H₃₆N₄O₅
• SMILES: O1CCCC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc1cc2)C(O)CNCCC(C)C
• InChI: InChI=1/C23H36N4O5/c1-15(2)9-10-25-14-20(28)18-12-16-5-7-17(8-6-16)32-11-3-4-22(30)26-19(13-21(24)29)23(31)27-18/h5-8,15,18-20,25,28H,3-4,9-14H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/t18-,19+,20+/m0/s1

Potential Energy
Epot(MMFF94)=156.748 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 448.564 g/mol
• logS: -3.33226
• SlogP: 0.24327
• Reactive groups: 0

Topological Properties

• Globularity: 0.0753698
• Sterimol/B1: 2.70006
• Sterimol/B2: 4.78359
• Sterimol/B3: 5.52347
• Sterimol/B4: 5.77814
• Sterimol/L: 18.5343

Surface and Volume Properties

• Accessible surface: 672.742
• Positive charged surface: 483.364
• Negative charged surface: 189.378
• Volume: 435.5
• Hydrophobic surface: 448.05
• Hydrophilic surface: 224.692

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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