PUBCHEM-ZINC05454342

MMsINC code: MMs03273842

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₆
• SMILES: O1C(Cc2c(C1=O)c(O)ccc2)C(NC(=O)C(O)C(O)C(N)C(C)C)CC(C)C
• InChI: InChI=1/C21H32N2O6/c1-10(2)8-13(23-20(27)19(26)18(25)17(22)11(3)4)15-9-12-6-5-7-14(24)16(12)21(28)29-15/h5-7,10-11,13,15,17-19,24-26H,8-9,22H2,1-4H3,(H,23,27)/t13-,15+,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=143.804 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.495 g/mol
• logS: -3.33755
• SlogP: 0.70967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0806018
• Sterimol/B1: 2.93069
• Sterimol/B2: 3.04877
• Sterimol/B3: 4.88543
• Sterimol/B4: 9.89784
• Sterimol/L: 17.5378

Surface and Volume Properties

• Accessible surface: 681.131
• Positive charged surface: 451.506
• Negative charged surface: 229.626
• Volume: 392.625
• Hydrophobic surface: 405.723
• Hydrophilic surface: 275.408

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