PUBCHEM-ZINC06647354

MMsINC code: MMs03834277

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₄
• SMILES: O(C)c1cc(ccc1)C(=O)NC(C(=O)NC1CCCCC1)CO
• InChI: InChI=1/C17H24N2O4/c1-23-14-9-5-6-12(10-14)16(21)19-15(11-20)17(22)18-13-7-3-2-4-8-13/h5-6,9-10,13,15,20H,2-4,7-8,11H2,1H3,(H,18,22)(H,19,21)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=65.1007 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 320.389 g/mol
• logS: -3.02256
• SlogP: 1.2348
• Reactive groups: 0

Topological Properties

• Globularity: 0.0445008
• Sterimol/B1: 2.81369
• Sterimol/B2: 3.70199
• Sterimol/B3: 4.28698
• Sterimol/B4: 5.28577
• Sterimol/L: 19.2904

Surface and Volume Properties

• Accessible surface: 598.487
• Positive charged surface: 435.596
• Negative charged surface: 162.891
• Volume: 313.875
• Hydrophobic surface: 478.23
• Hydrophilic surface: 120.257

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1