ANALYTICONDISCOVERY-ZINC05414135

MMsINC code: MMs00036901

• Type: Neutral
• Formula: C₂₂H₃₀N₄O₆
• SMILES: OC1C(NC(=O)Nc2cc(ccc2)C(=O)C)C=C(CC1O)C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C22H30N4O6/c1-11(2)7-17(20(23)30)25-21(31)14-9-16(19(29)18(28)10-14)26-22(32)24-15-6-4-5-13(8-15)12(3)27/h4-6,8-9,11,16-19,28-29H,7,10H2,1-3H3,(H2,23,30)(H,25,31)(H2,24,26,32)/t16-,17-,18-,19-/m1/s1

Potential Energy
Epot(MMFF94)=86.5916 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.504 g/mol
• logS: -3.8921
• SlogP: 0.4474
• Reactive groups: 0

Topological Properties

• Globularity: 0.108019
• Sterimol/B1: 2.18005
• Sterimol/B2: 3.42145
• Sterimol/B3: 6.59891
• Sterimol/B4: 9.17823
• Sterimol/L: 19.7646

Surface and Volume Properties

• Accessible surface: 755.9
• Positive charged surface: 477.859
• Negative charged surface: 278.041
• Volume: 415.75
• Hydrophobic surface: 404.132
• Hydrophilic surface: 351.768

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0