ENAMINE-ZINC03205475

MMsINC code: MMs01305737

• Type: Neutral
• Formula: C₁₉H₁₈N₂O₆
• SMILES: OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)CC(O)=O
• InChI: InChI=1/C19H18N2O6/c1-11-6-8-12(9-7-11)17(24)20-14-5-3-2-4-13(14)18(25)21-15(19(26)27)10-16(22)23/h2-9,15H,10H2,1H3,(H,20,24)(H,21,25)(H,22,23)(H,26,27)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=84.3382 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.361 g/mol
• logS: -3.84852
• SlogP: 1.90502
• Reactive groups: 0

Topological Properties

• Globularity: 0.0796729
• Sterimol/B1: 2.98235
• Sterimol/B2: 4.07764
• Sterimol/B3: 4.74296
• Sterimol/B4: 9.19984
• Sterimol/L: 16.5623

Surface and Volume Properties

• Accessible surface: 623.543
• Positive charged surface: 350.861
• Negative charged surface: 272.682
• Volume: 333.125
• Hydrophobic surface: 402.491
• Hydrophilic surface: 221.052

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1