PUBCHEM-ZINC04760497

MMsINC code: MMs03167057

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(=O)N)C
• InChI: InChI=1/C16H23N3O4/c1-10(2)13(15(21)18-11(3)14(17)20)19-16(22)23-9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=48.7843 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.377 g/mol
• logS: -3.11692
• SlogP: 1.1938
• Reactive groups: 0

Topological Properties

• Globularity: 0.0554014
• Sterimol/B1: 2.54122
• Sterimol/B2: 2.75154
• Sterimol/B3: 4.2808
• Sterimol/B4: 7.65391
• Sterimol/L: 18.6604

Surface and Volume Properties

• Accessible surface: 602.889
• Positive charged surface: 383.441
• Negative charged surface: 219.448
• Volume: 312.125
• Hydrophobic surface: 372.851
• Hydrophilic surface: 230.038

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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