NCID-ZINC04763367

MMsINC code: MMs02401557

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(C(CC)C)C(OC)=O
• InChI: InChI=1/C19H27N3O6/c1-4-13(2)17(18(25)27-3)22-16(24)11-20-15(23)10-21-19(26)28-12-14-8-6-5-7-9-14/h5-9,13,17H,4,10-12H2,1-3H3,(H,20,23)(H,21,26)(H,22,24)/t13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=63.9833 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -3.60711
• SlogP: 0.9993
• Reactive groups: 0

Topological Properties

• Globularity: 0.0287729
• Sterimol/B1: 2.45184
• Sterimol/B2: 3.16938
• Sterimol/B3: 4.2313
• Sterimol/B4: 8.83357
• Sterimol/L: 22.1188

Surface and Volume Properties

• Accessible surface: 739.893
• Positive charged surface: 502.826
• Negative charged surface: 237.067
• Volume: 375.25
• Hydrophobic surface: 511.094
• Hydrophilic surface: 228.799

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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