PUBCHEM-ZINC06293521

MMsINC code: MMs03661087

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₆
• SMILES: O(Cc1ccccc1)CC(NC(=O)C(CC=C)CC(=O)NCCOCCO)CO
• InChI: InChI=1/C21H32N2O6/c1-2-6-18(13-20(26)22-9-11-28-12-10-24)21(27)23-19(14-25)16-29-15-17-7-4-3-5-8-17/h2-5,7-8,18-19,24-25H,1,6,9-16H2,(H,22,26)(H,23,27)/t18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=86.6525 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.495 g/mol
• logS: -2.22723
• SlogP: 0.6542
• Reactive groups: 0

Topological Properties

• Globularity: 0.0657848
• Sterimol/B1: 2.097
• Sterimol/B2: 2.50715
• Sterimol/B3: 6.97725
• Sterimol/B4: 7.77019
• Sterimol/L: 21.57

Surface and Volume Properties

• Accessible surface: 773.196
• Positive charged surface: 579.051
• Negative charged surface: 194.145
• Volume: 407.375
• Hydrophobic surface: 577.223
• Hydrophilic surface: 195.973

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