CHEMSTAR-ZINC04017063

MMsINC code: MMs01087865

• Type: Neutral
• Formula: C₂₀H₂₃N₃O₅
• SMILES: Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)N
• InChI: InChI=1/C20H23N3O5/c1-13(22-20(27)28-12-15-5-3-2-4-6-15)19(26)23-17(18(21)25)11-14-7-9-16(24)10-8-14/h2-10,13,17,24H,11-12H2,1H3,(H2,21,25)(H,22,27)(H,23,26)/t13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=68.6434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.42 g/mol
• logS: -3.85359
• SlogP: 1.48607
• Reactive groups: 0

Topological Properties

• Globularity: 0.083098
• Sterimol/B1: 2.2256
• Sterimol/B2: 3.71486
• Sterimol/B3: 5.93769
• Sterimol/B4: 8.47614
• Sterimol/L: 17.6302

Surface and Volume Properties

• Accessible surface: 686.799
• Positive charged surface: 414.893
• Negative charged surface: 271.906
• Volume: 362.375
• Hydrophobic surface: 437.213
• Hydrophilic surface: 249.586

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