CHEMBLOCK-ZINC04689295

MMsINC code: MMs00569290

• Type: Neutral
• Formula: C₂₂H₂₅NO₄
• SMILES: O(C1CCCC1)c1ccc(cc1)C(NC(=O)Cc1ccccc1)CC(O)=O
• InChI: InChI=1/C22H25NO4/c24-21(14-16-6-2-1-3-7-16)23-20(15-22(25)26)17-10-12-19(13-11-17)27-18-8-4-5-9-18/h1-3,6-7,10-13,18,20H,4-5,8-9,14-15H2,(H,23,24)(H,25,26)/t20-/m1/s1

Potential Energy
Epot(MMFF94)=73.7519 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.445 g/mol
• logS: -4.24444
• SlogP: 3.97817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637737
• Sterimol/B1: 2.58247
• Sterimol/B2: 2.60844
• Sterimol/B3: 5.08252
• Sterimol/B4: 10.9085
• Sterimol/L: 17.5898

Surface and Volume Properties

• Accessible surface: 671.736
• Positive charged surface: 440.761
• Negative charged surface: 230.975
• Volume: 362.625
• Hydrophobic surface: 554.147
• Hydrophilic surface: 117.589

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