ANALYTICONDISCOVERY-ZINC03838510

MMsINC code: MMs00025953

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₆
• SMILES: O(C1C=C(CC(O)C1O)C(=O)NC(CC(C)C)C(=O)N)c1cc(ccc1)C(=O)C
• InChI: InChI=1/C21H28N2O6/c1-11(2)7-16(20(22)27)23-21(28)14-9-17(25)19(26)18(10-14)29-15-6-4-5-13(8-15)12(3)24/h4-6,8,10-11,16-19,25-26H,7,9H2,1-3H3,(H2,22,27)(H,23,28)/t16-,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=111.544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.463 g/mol
• logS: -3.89917
• SlogP: 0.7047
• Reactive groups: 0

Topological Properties

• Globularity: 0.124495
• Sterimol/B1: 2.38388
• Sterimol/B2: 4.73542
• Sterimol/B3: 6.95124
• Sterimol/B4: 6.99783
• Sterimol/L: 17.1939

Surface and Volume Properties

• Accessible surface: 694.801
• Positive charged surface: 433.35
• Negative charged surface: 261.451
• Volume: 383
• Hydrophobic surface: 394.515
• Hydrophilic surface: 300.286

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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