NCID-ZINC04994463

MMsINC code: MMs02425648

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C19H27N3O6/c1-12(2)9-15(18(25)27-3)21-17(24)14(10-16(20)23)22-19(26)28-11-13-7-5-4-6-8-13/h4-8,12,14-15H,9-11H2,1-3H3,(H2,20,23)(H,21,24)(H,22,26)/t14-,15+/m1/s1

Potential Energy
Epot(MMFF94)=52.7995 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.44 g/mol
• logS: -3.90847
• SlogP: 1.1271
• Reactive groups: 0

Topological Properties

• Globularity: 0.0562425
• Sterimol/B1: 3.69712
• Sterimol/B2: 3.8766
• Sterimol/B3: 3.95712
• Sterimol/B4: 8.45062
• Sterimol/L: 18.9627

Surface and Volume Properties

• Accessible surface: 701.076
• Positive charged surface: 474.417
• Negative charged surface: 226.659
• Volume: 373.125
• Hydrophobic surface: 470.456
• Hydrophilic surface: 230.62

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