PUBCHEM-ZINC06273423

MMsINC code: MMs03652202

• Type: Neutral
• Formula: C₁₇H₂₆N₂O₃
• SMILES: OC(=O)C(NC(=O)NC(CCCCC)C)Cc1ccccc1
• InChI: InChI=1/C17H26N2O3/c1-3-4-6-9-13(2)18-17(22)19-15(16(20)21)12-14-10-7-5-8-11-14/h5,7-8,10-11,13,15H,3-4,6,9,12H2,1-2H3,(H,20,21)(H2,18,19,22)/t13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=15.3 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.406 g/mol
• logS: -3.83139
• SlogP: 2.95027
• Reactive groups: 1

Topological Properties

• Globularity: 0.0717911
• Sterimol/B1: 3.17321
• Sterimol/B2: 3.80142
• Sterimol/B3: 4.35454
• Sterimol/B4: 7.90783
• Sterimol/L: 15.139

Surface and Volume Properties

• Accessible surface: 598.472
• Positive charged surface: 401.168
• Negative charged surface: 197.304
• Volume: 319.5
• Hydrophobic surface: 431.604
• Hydrophilic surface: 166.868

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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