ANALYTICONDISCOVERY-ZINC03840200

MMsINC code: MMs00027075

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₆
• SMILES: OC1C(NC(=O)Nc2ccc(cc2)C)CC(O)(CC1O)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C20H28N4O6/c1-11-4-6-12(7-5-11)22-19(29)24-14-9-20(30,10-15(25)16(14)26)18(28)23-13-3-2-8-21-17(13)27/h4-7,13-16,25-26,30H,2-3,8-10H2,1H3,(H,21,27)(H,23,28)(H2,22,24,29)/t13-,14-,15+,16+,20-/m0/s1

Potential Energy
Epot(MMFF94)=97.8854 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.466 g/mol
• logS: -2.74439
• SlogP: -0.87338
• Reactive groups: 0

Topological Properties

• Globularity: 0.0423309
• Sterimol/B1: 2.7568
• Sterimol/B2: 3.85618
• Sterimol/B3: 5.05801
• Sterimol/B4: 6.81754
• Sterimol/L: 21.6765

Surface and Volume Properties

• Accessible surface: 707.163
• Positive charged surface: 498.474
• Negative charged surface: 208.69
• Volume: 382.75
• Hydrophobic surface: 456.871
• Hydrophilic surface: 250.292

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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