PUBCHEM-ZINC04493935

MMsINC code: MMs03126180

• Type: Neutral
• Formula: C₂₂H₃₂N₂O₄
• SMILES: O(C(C)C)C(=O)C(NC(=O)C(NC(=O)C1CCC1)C(C)C)Cc1ccccc1
• InChI: InChI=1/C22H32N2O4/c1-14(2)19(24-20(25)17-11-8-12-17)21(26)23-18(22(27)28-15(3)4)13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H,23,26)(H,24,25)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=87.6142 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.508 g/mol
• logS: -4.38247
• SlogP: 2.60637
• Reactive groups: 0

Topological Properties

• Globularity: 0.0942585
• Sterimol/B1: 3.00229
• Sterimol/B2: 3.53257
• Sterimol/B3: 4.26144
• Sterimol/B4: 10.553
• Sterimol/L: 15.3474

Surface and Volume Properties

• Accessible surface: 695.79
• Positive charged surface: 342.601
• Negative charged surface: 186.206
• Volume: 398.625
• Hydrophobic surface: 561.672
• Hydrophilic surface: 134.118

Pharmacophoric Properties

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