NCID-ZINC01576006

MMsINC code: MMs02234621

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C16H22N2O5/c1-3-7-13(14(19)17-11(2)15(20)21)18-16(22)23-10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,17,19)(H,18,22)(H,20,21)/t11-,13-/m0/s1

Potential Energy
Epot(MMFF94)=40.6839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.361 g/mol
• logS: -3.14765
• SlogP: 1.9372
• Reactive groups: 0

Topological Properties

• Globularity: 0.0437564
• Sterimol/B1: 2.18105
• Sterimol/B2: 3.30345
• Sterimol/B3: 3.51188
• Sterimol/B4: 8.83271
• Sterimol/L: 18.6689

Surface and Volume Properties

• Accessible surface: 612.689
• Positive charged surface: 391.194
• Negative charged surface: 221.495
• Volume: 309.875
• Hydrophobic surface: 392.97
• Hydrophilic surface: 219.719

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