ENAMINE-ZINC05254525

MMsINC code: MMs01601905

• Type: Neutral
• Formula: C₂₂H₂₅NO₄
• SMILES: O(C(=O)c1ccc(cc1)COC)C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C22H25NO4/c1-15(27-22(25)18-12-10-16(11-13-18)14-26-2)21(24)23-20-9-5-7-17-6-3-4-8-19(17)20/h3-4,6,8,10-13,15,20H,5,7,9,14H2,1-2H3,(H,23,24)/t15-,20+/m0/s1

Potential Energy
Epot(MMFF94)=88.8342 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.445 g/mol
• logS: -5.05135
• SlogP: 3.93397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0451788
• Sterimol/B1: 2.02956
• Sterimol/B2: 3.7624
• Sterimol/B3: 3.88986
• Sterimol/B4: 9.19601
• Sterimol/L: 19.543

Surface and Volume Properties

• Accessible surface: 677.117
• Positive charged surface: 448.889
• Negative charged surface: 228.229
• Volume: 363.25
• Hydrophobic surface: 581.428
• Hydrophilic surface: 95.689

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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