CHEMDIV-ZINC06728459

MMsINC code: MMs01003011

• Type: Neutral
• Formula: C₂₀H₂₀N₂O₆
• SMILES: O1c2cc(ccc2OC1)CC(NC(=O)c1ccccc1)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C20H20N2O6/c1-12(20(25)26)21-19(24)15(22-18(23)14-5-3-2-4-6-14)9-13-7-8-16-17(10-13)28-11-27-16/h2-8,10,12,15H,9,11H2,1H3,(H,21,24)(H,22,23)(H,25,26)/t12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=96.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.388 g/mol
• logS: -3.8111
• SlogP: 1.34567
• Reactive groups: 0

Topological Properties

• Globularity: 0.111905
• Sterimol/B1: 2.75761
• Sterimol/B2: 4.6898
• Sterimol/B3: 5.75822
• Sterimol/B4: 8.55938
• Sterimol/L: 14.6912

Surface and Volume Properties

• Accessible surface: 646.47
• Positive charged surface: 380.993
• Negative charged surface: 265.477
• Volume: 351.25
• Hydrophobic surface: 423.106
• Hydrophilic surface: 223.364

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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