PUBCHEM-ZINC06646457

MMsINC code: MMs03833745

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₆
• SMILES: O(C)c1ccc(cc1)C(=O)NC1C=C(CC(O)C1O)C(=O)NCC(=O)N
• InChI: InChI=1/C17H21N3O6/c1-26-11-4-2-9(3-5-11)17(25)20-12-6-10(7-13(21)15(12)23)16(24)19-8-14(18)22/h2-6,12-13,15,21,23H,7-8H2,1H3,(H2,18,22)(H,19,24)(H,20,25)/t12-,13-,15+/m0/s1

Potential Energy
Epot(MMFF94)=80.398 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.37 g/mol
• logS: -2.17361
• SlogP: -1.553
• Reactive groups: 0

Topological Properties

• Globularity: 0.113099
• Sterimol/B1: 2.71043
• Sterimol/B2: 2.95671
• Sterimol/B3: 6.17916
• Sterimol/B4: 7.44492
• Sterimol/L: 18.4685

Surface and Volume Properties

• Accessible surface: 622.942
• Positive charged surface: 419.463
• Negative charged surface: 203.479
• Volume: 325.375
• Hydrophobic surface: 330.265
• Hydrophilic surface: 292.677

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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