SIAL-ZINC04761145

MMsINC code: MMs03924796

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(CCC)C(O)=O
• InChI: InChI=1/C18H26N2O5/c1-3-8-14(16(21)19-15(9-4-2)17(22)23)20-18(24)25-12-13-10-6-5-7-11-13/h5-7,10-11,14-15H,3-4,8-9,12H2,1-2H3,(H,19,21)(H,20,24)(H,22,23)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=43.6576 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.415 g/mol
• logS: -3.86464
• SlogP: 2.7174
• Reactive groups: 0

Topological Properties

• Globularity: 0.0490633
• Sterimol/B1: 2.17127
• Sterimol/B2: 3.02801
• Sterimol/B3: 4.00909
• Sterimol/B4: 9.89967
• Sterimol/L: 19.0626

Surface and Volume Properties

• Accessible surface: 664.872
• Positive charged surface: 432.776
• Negative charged surface: 232.096
• Volume: 344.25
• Hydrophobic surface: 445.486
• Hydrophilic surface: 219.386

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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