NCID-ZINC05957541

MMsINC code: MMs02513798

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NCC(O)=O)C
• InChI: InChI=1/C19H27N3O6/c1-12(21-18(27)28-19(2,3)4)16(25)22-14(17(26)20-11-15(23)24)10-13-8-6-5-7-9-13/h5-9,12,14H,10-11H2,1-4H3,(H,20,26)(H,21,27)(H,22,25)(H,23,24)/t12-,14+/m0/s1

Potential Energy
Epot(MMFF94)=84.5231 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -3.31912
• SlogP: 0.82787
• Reactive groups: 0

Topological Properties

• Globularity: 0.073073
• Sterimol/B1: 1.9694
• Sterimol/B2: 4.14028
• Sterimol/B3: 5.9823
• Sterimol/B4: 6.78475
• Sterimol/L: 19.7088

Surface and Volume Properties

• Accessible surface: 670.137
• Positive charged surface: 429.622
• Negative charged surface: 240.516
• Volume: 371.625
• Hydrophobic surface: 398.071
• Hydrophilic surface: 272.066

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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