CHEMDIV-ZINC04270624

MMsINC code: MMs00932940

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)N1CCCC1C(=O)NC(C(OC)=O)C
• InChI: InChI=1/C19H25N3O6/c1-13(18(25)27-2)21-17(24)15-9-6-10-22(15)16(23)11-20-19(26)28-12-14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,20,26)(H,21,24)/t13-,15+/m1/s1

Potential Energy
Epot(MMFF94)=80.7326 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.424 g/mol
• logS: -3.13474
• SlogP: 0.8479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492385
• Sterimol/B1: 2.16407
• Sterimol/B2: 5.2708
• Sterimol/B3: 5.90053
• Sterimol/B4: 7.92396
• Sterimol/L: 18.2348

Surface and Volume Properties

• Accessible surface: 716.166
• Positive charged surface: 496.158
• Negative charged surface: 220.009
• Volume: 367.625
• Hydrophobic surface: 538.001
• Hydrophilic surface: 178.165

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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