PUBCHEM-ZINC04760491

MMsINC code: MMs03167050

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(CC)C)C(OC)=O)C
• InChI: InChI=1/C18H26N2O5/c1-5-12(2)15(17(22)24-4)20-16(21)13(3)19-18(23)25-11-14-9-7-6-8-10-14/h6-10,12-13,15H,5,11H2,1-4H3,(H,19,23)(H,20,21)/t12-,13+,15+/m0/s1

Potential Energy
Epot(MMFF94)=60.0098 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.415 g/mol
• logS: -3.76175
• SlogP: 2.2716
• Reactive groups: 0

Topological Properties

• Globularity: 0.052317
• Sterimol/B1: 2.00268
• Sterimol/B2: 2.53171
• Sterimol/B3: 5.23507
• Sterimol/B4: 7.35925
• Sterimol/L: 19.8969

Surface and Volume Properties

• Accessible surface: 659.532
• Positive charged surface: 439.791
• Negative charged surface: 219.741
• Volume: 345.375
• Hydrophobic surface: 480.758
• Hydrophilic surface: 178.774

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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