PUBCHEM-ZINC04761907

MMsINC code: MMs03167537

• Type: Neutral
• Formula: C₂₃H₂₉N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CC(C)C)C(=O)N
• InChI: InChI=1/C23H29N3O5/c1-15(2)12-20(26-23(30)31-14-17-6-4-3-5-7-17)22(29)25-19(21(24)28)13-16-8-10-18(27)11-9-16/h3-11,15,19-20,27H,12-14H2,1-2H3,(H2,24,28)(H,25,29)(H,26,30)/t19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=89.8611 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.501 g/mol
• logS: -5.0858
• SlogP: 2.51227
• Reactive groups: 0

Topological Properties

• Globularity: 0.110962
• Sterimol/B1: 1.969
• Sterimol/B2: 3.82336
• Sterimol/B3: 7.6336
• Sterimol/B4: 8.52377
• Sterimol/L: 18.1141

Surface and Volume Properties

• Accessible surface: 731.489
• Positive charged surface: 457.546
• Negative charged surface: 273.943
• Volume: 412
• Hydrophobic surface: 470.991
• Hydrophilic surface: 260.498

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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