PUBCHEM-ZINC05834616

MMsINC code: MMs03407308

• Type: Neutral
• Formula: C₁₈H₂₉N₃O₆
• SMILES: O1C(C(=O)NC(C(CC)C)C(=O)N2CCCC2C(O)=O)C1C(=O)NCCC
• InChI: InChI=1/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=62.3148 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.445 g/mol
• logS: -2.61691
• SlogP: -0.1135
• Reactive groups: 1

Topological Properties

• Globularity: 0.18526
• Sterimol/B1: 2.30507
• Sterimol/B2: 3.25342
• Sterimol/B3: 5.46799
• Sterimol/B4: 8.37018
• Sterimol/L: 14.4231

Surface and Volume Properties

• Accessible surface: 648.318
• Positive charged surface: 452.097
• Negative charged surface: 196.221
• Volume: 364.75
• Hydrophobic surface: 411.16
• Hydrophilic surface: 237.158

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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