PUBCHEM-ZINC05761056

MMsINC code: MMs03374288

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₄
• SMILES: O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)N1CCCC1C=O
• InChI: InChI=1/C18H24N2O4/c1-13(2)16(17(22)20-10-6-9-15(20)11-21)19-18(23)24-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15-16H,6,9-10,12H2,1-2H3,(H,19,23)/t15-,16+/m1/s1

Potential Energy
Epot(MMFF94)=69.9968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.4 g/mol
• logS: -2.99009
• SlogP: 2.3937
• Reactive groups: 1

Topological Properties

• Globularity: 0.0813342
• Sterimol/B1: 2.54252
• Sterimol/B2: 3.19111
• Sterimol/B3: 4.87563
• Sterimol/B4: 7.5814
• Sterimol/L: 17.5245

Surface and Volume Properties

• Accessible surface: 600.672
• Positive charged surface: 396.09
• Negative charged surface: 204.582
• Volume: 326.75
• Hydrophobic surface: 453.297
• Hydrophilic surface: 147.375

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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