BACHEM-ZINC02569794

MMsINC code: MMs00484404

• Type: Neutral
• Formula: C₁₈H₂₅NO₄
• SMILES: O(Cc1ccccc1)C(=O)NC(CCC1CCCCC1)C(O)=O
• InChI: InChI=1/C18H25NO4/c20-17(21)16(12-11-14-7-3-1-4-8-14)19-18(22)23-13-15-9-5-2-6-10-15/h2,5-6,9-10,14,16H,1,3-4,7-8,11-13H2,(H,19,22)(H,20,21)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=28.7145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 319.401 g/mol
• logS: -5.12193
• SlogP: 3.9929
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728895
• Sterimol/B1: 2.83447
• Sterimol/B2: 3.32884
• Sterimol/B3: 4.4675
• Sterimol/B4: 9.06059
• Sterimol/L: 16.4441

Surface and Volume Properties

• Accessible surface: 617.757
• Positive charged surface: 411.14
• Negative charged surface: 206.617
• Volume: 320.375
• Hydrophobic surface: 476.347
• Hydrophilic surface: 141.41

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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