PUBCHEM-ZINC05759821

MMsINC code: MMs03373458

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₆
• SMILES: O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)C1NCCC1)CC(C)C
• InChI: InChI=1/C21H30N2O6/c1-11(2)9-14(23-20(27)19(26)18(25)13-6-4-8-22-13)16-10-12-5-3-7-15(24)17(12)21(28)29-16/h3,5,7,11,13-14,16,18-19,22,24-26H,4,6,8-10H2,1-2H3,(H,23,27)/t13-,14-,16-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=120.812 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.479 g/mol
• logS: -3.23476
• SlogP: 0.47837
• Reactive groups: 0

Topological Properties

• Globularity: 0.155927
• Sterimol/B1: 2.13502
• Sterimol/B2: 3.1279
• Sterimol/B3: 5.63163
• Sterimol/B4: 10.2959
• Sterimol/L: 15.7948

Surface and Volume Properties

• Accessible surface: 667.435
• Positive charged surface: 468.956
• Negative charged surface: 198.479
• Volume: 385.25
• Hydrophobic surface: 453.593
• Hydrophilic surface: 213.842

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1