BACHEM-ZINC02145083

MMsINC code: MMs00482723

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅
• SMILES: O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O
• InChI: InChI=1/C19H26N2O5/c1-19(2,3)26-18(25)20-14(12-13-8-5-4-6-9-13)16(22)21-11-7-10-15(21)17(23)24/h4-6,8-9,14-15H,7,10-12H2,1-3H3,(H,20,25)(H,23,24)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=97.3473 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.426 g/mol
• logS: -3.26573
• SlogP: 2.19797
• Reactive groups: 0

Topological Properties

• Globularity: 0.104216
• Sterimol/B1: 2.10576
• Sterimol/B2: 3.53124
• Sterimol/B3: 5.63056
• Sterimol/B4: 7.20734
• Sterimol/L: 15.2428

Surface and Volume Properties

• Accessible surface: 593.936
• Positive charged surface: 396.164
• Negative charged surface: 197.772
• Volume: 344.375
• Hydrophobic surface: 412.364
• Hydrophilic surface: 181.572

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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