NCID-ZINC05706626

MMsINC code: MMs02487351

• Type: Neutral
• Formula: C₂₂H₂₇N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(=O)N
• InChI: InChI=1/C22H27N3O5/c1-2-6-18(25-22(29)30-14-16-7-4-3-5-8-16)21(28)24-19(20(23)27)13-15-9-11-17(26)12-10-15/h3-5,7-12,18-19,26H,2,6,13-14H2,1H3,(H2,23,27)(H,24,28)(H,25,29)/t18-,19-/m0/s1

Potential Energy
Epot(MMFF94)=75.7278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.474 g/mol
• logS: -4.57058
• SlogP: 2.26627
• Reactive groups: 0

Topological Properties

• Globularity: 0.136982
• Sterimol/B1: 2.10591
• Sterimol/B2: 2.38175
• Sterimol/B3: 7.44996
• Sterimol/B4: 10.1275
• Sterimol/L: 17.6226

Surface and Volume Properties

• Accessible surface: 736.405
• Positive charged surface: 462.084
• Negative charged surface: 274.321
• Volume: 398.375
• Hydrophobic surface: 491.283
• Hydrophilic surface: 245.122

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