PUBCHEM-ZINC04763853

MMsINC code: MMs03168013

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C(OC)=O)CO
• InChI: InChI=1/C18H26N2O6/c1-4-12(2)15(16(22)19-14(10-21)17(23)25-3)20-18(24)26-11-13-8-6-5-7-9-13/h5-9,12,14-15,21H,4,10-11H2,1-3H3,(H,19,22)(H,20,24)/t12-,14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=69.7006 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.414 g/mol
• logS: -3.232
• SlogP: 1.244
• Reactive groups: 0

Topological Properties

• Globularity: 0.0835717
• Sterimol/B1: 2.04566
• Sterimol/B2: 2.55069
• Sterimol/B3: 5.88274
• Sterimol/B4: 7.78313
• Sterimol/L: 19.4713

Surface and Volume Properties

• Accessible surface: 660.625
• Positive charged surface: 457.593
• Negative charged surface: 203.032
• Volume: 351.25
• Hydrophobic surface: 471.361
• Hydrophilic surface: 189.264

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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