ENAMINE-ZINC04925379

MMsINC code: MMs01565049

• Type: Neutral
• Formula: C₂₁H₂₁NO₅
• SMILES: O1CCOc2c1cc(cc2)C(OCC(=O)NC1CCCc2c1cccc2)=O
• InChI: InChI=1/C21H21NO5/c23-20(22-17-7-3-5-14-4-1-2-6-16(14)17)13-27-21(24)15-8-9-18-19(12-15)26-11-10-25-18/h1-2,4,6,8-9,12,17H,3,5,7,10-11,13H2,(H,22,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=93.8758 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.401 g/mol
• logS: -4.85754
• SlogP: 2.90387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0338598
• Sterimol/B1: 2.47427
• Sterimol/B2: 2.77585
• Sterimol/B3: 4.52336
• Sterimol/B4: 7.35552
• Sterimol/L: 19.5322

Surface and Volume Properties

• Accessible surface: 637.568
• Positive charged surface: 428.733
• Negative charged surface: 208.834
• Volume: 341.75
• Hydrophobic surface: 540.858
• Hydrophilic surface: 96.71

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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